Reactive molecular collision calculations

[1]  A. Laganà,et al.  Quasiclassical smooth sampling study of threshold behaviour for the collinear reaction X + F2 → XF + F (X = Mu, H, D, T) , 1979 .

[2]  A. Dickson.  Non-reactive heavy particle collision calculations , 1979 .

[3]  T. George,et al.  Semiclassical study of reactive scattering in a laser field: F+H2+h/ω (1.06 μm) system , 1979 .

[4]  J. Kendrick,et al.  Practical application of extended valence bond diatomic calculations to the method of diatomics‐in‐molecules for NeHe+2 , 1979 .

[5]  D. Singleton,et al.  Evaluations of the mean values and standard errors of rate constants and their temperature coefficients , 1979 .

[6]  A. Kuppermann.  An exact quantum mechanical transition state theory. 1. An overview , 1979 .

[7]  D. Truhlar.  Accuracy of trajectory calculations and transition state theory for thermal rate constants of atom transfer reactions , 1979 .

[8]  W. Jakubetz.  Tunneling in collinear light-heavy-heavy reactions , 1979 .

[9]  E. Pollak,et al.  Unified statistical model for ’’complex’’ and ’’direct’’ reaction mechanisms: A test on the collinear H+H2 exchange reaction , 1979 .

[10]  R. Marcus.  Vibrational nonadiabaticity and tunneling effects in transition state theory , 1979 .

[11]  M. B. Faist,et al.  Rate constants from Monte Carlo quasi-classical trajectory calculations. A procedure for importance sampling , 1979 .

[12]  A. Laganà,et al.  Comparison of quasi-classical, transition state theory, and quantum calculations of rate constants and activation energies for the collinear reaction X + F2 .fwdarw. XF + F (X = muonium, hydrogen, deuterium, tritium) , 1979 .

[13]  W. Jakubetz.  On the potential surface dependence of the H + F2 reaction. I. Quantum mechanical and information theoretic investigations for various extended LEPS-surfaces , 1978 .

[14]  R. Nesbet,et al.  Quantum dynamical examination of surprisal theory for the three-dimensional hydrogen exchange reaction☆ , 1978 .

[15]  D. I. Sverdlik,et al.  An energy limit of transition state theory , 1978 .

[16]  W. Jakubetz.  On the potential surface dependence of the H + F2 reaction II. The influence of shoulder- and corner-regions , 1978 .

[17]  J. Muckerman,et al.  Importance sampling and histogrammic representations of reactivity functions and product distributions in Monte Carlo quasiclassical trajectory calculations , 1978 .

[18]  J. Murrell,et al.  Classical dynamics of the O + ClO → Cl + O2 and Cl + O3 → ClO + O2 reactions , 1978 .

[19]  N.Sathy Amurthy.  Effect of potential-well in an endothermic system: reactive and vibrationally inelastic He + H+2 collisions , 1978 .

[20]  R. Wyatt,et al.  Quantum dynamics of the F+H2 reaction: Resonance models, and energy and flux distributions in the transition state , 1978 .

[21]  N. Snider.  Classical and near classical rates for bimolecular dissociation and exchange , 1978 .

[22]  M. Alexander.  Semiempirical potential surfaces and dynamical considerations for collisions between alkali metals and molecular oxygen: Li+O2 and Na+O2 , 1978 .

[23]  R. Zare,et al.  Theoretical study of collinear Be+FH(v1) →BeF(v2) +H , 1978 .

[24]  R. D. Levine,et al.  INFORMATION THEORY APPROACH TO MOLECULAR REACTION DYNAMICS , 1978 .

[25]  G. Venzl,et al.  Detailed product energy distributions for exothermic triatomic exchange reactions from a statistical dynamic model , 1978 .

[26]  H. Rabitz,et al.  Finite element methods for reactive scattering , 1978 .

[27]  J. Light,et al.  Accurate H3 dynamics on an accurate H3 potential surface , 1978 .

[28]  H. Korsch.  Vibrational state distributions for impulsive triatomic reactions , 1978 .

[29]  J. Polanyi,et al.  Location of energy barriers. VII. Sudden and gradual late-energy-barriers , 1978 .

[30]  B. Pettitt,et al.  Potential energy surface for the collinear reaction of Ne and HeH , 1978 .

[31]  E. Schumacher,et al.  The dynamic Jahn–Teller effect in the electronic ground state of Li3. An abinitio calculation of the BO hypersurface and the lowest vibronic states of Li3 , 1978 .

[32]  W. Jakubetz.  On experimental vibrational product distributions in the H+F2 reaction , 1978 .

[33]  R. T. Poe,et al.  Three-dimensional quantum mechanical study of the F + H2 reactive scattering , 1978 .

[34]  T. W. Preist.  The coupled-channel method— a Faddeev calculation? , 1978 .

[35]  E. Pollak,et al.  Transition states, trapped trajectories, and classical bound states embedded in the continuum , 1978 .

[36]  D. Manos,et al.  Effect of changing reagent energy. X. Vibrational threshold energies for alternative reaction paths HF(v)+D→F+HD and →H+DF , 1978 .

[37]  James S. Wright,et al.  Reactivity bands in atom–molecule collisions. IV. Coplanar and 3D studies of T+HT , 1978 .

[38]  M. Baer.  Incorporation of rotational effects into vibrational distributions in chemical reactions , 1978 .

[39]  S. Chapman,et al.  Reactive bands and rebounding trajectories in collinear F + H2 , 1978 .

[40]  Representation of ab initio energy surfaces by analytic functions , 1978 .

[41]  Evgenii E. Nikitin,et al.  Selected Topics of the Theory of Chemical Elementary Processes , 1978 .

[42]  R. Levine,et al.  Connection between the maximal entropy and the scattering theoretic analyses of collision processes , 1978 .

[43]  D. Truhlar,et al.  Interpretation and temperature dependence of the energy of activation for the reactions H + Cl2, H2 + I, H + H2, and isotopic analogs☆ , 1978 .

[44]  S. Gray,et al.  Rotated Morse curve–spline potential function for A+BC reaction dynamics: Application to (Cl, HBr), (F,H2), and (H+,H2) , 1978 .

[45]  M. Shapiro,et al.  Semi-empirical potential surfaces for electron transfer reactions: The Li + FH and Li + F2 reactions , 1978 .

[46]  N. Cohen.  A Review of Rate Coefficients in the H2-F2 Chemical Laser System - Supplement (1977) , 1978 .

[47]  J. L. Schreiber,et al.  Test of the information theory of branching ratios by classical trajectory computations , 1978 .

[48]  J. W. Root.  Fluorine-Containing Free Radicals: Kinetics and Dynamics of Reactions , 1978 .

[49]  Claude Leforestier,et al.  Classical trajectories using the full abinitio potential energy surface H−+CH4→CH4+H− , 1978 .

[50]  R. Levine,et al.  Joint products' state distributions in molecular collisions , 1978 .

[51]  J. Ross,et al.  Franck–Condon factors in studies of dynamics of chemical reactions. IV. Nonadiabatic collisions , 1978 .

[52]  K. H. Fung,et al.  Franck-Condon theory of reactive scattering , 1978 .

[53]  D. L. Thompson.  On the rate and activation energy of the Br + Br2 ataom-exchange reaction , 1978 .

[54]  J. Manz,et al.  The F + H2 (v = 0) →FH (v′ ⩽ 3>) + H reaction: Quantum collinear reaction probabilities on three different potential energy surfaces , 1978 .

[55]  C. Evers.  Total cross sections for K + Br2 at relative energies between 0 and 8000 eV , 1978 .

[56]  N. Brown,et al.  Reactive and inelastic scattering of H2+D2 using a repulsive model potential energy surface , 1978 .

[57]  J. Bowman,et al.  Sudden approximation calculations of reactive scattering: The H+H2 reaction , 1978 .

[58]  R. Engelke.  Diatomic molecule vibrational potentials: Accuracy of representations , 1978 .

[59]  S. Bauer.  How energy accumulation and disposal affect the rates of reactions , 1978 .

[60]  A. E. Vries,et al.  Nonreactive scattering of K by Br2 in the energy range of 0–10 eV , 1978 .

[61]  J. Brewer,et al.  Muonium chemistry: kinetics of the gas phase reaction Mu + F2 → MuF + F from 300 to 400 K , 1978 .

[62]  H. Schmidt,et al.  Ab initio potential surfaces for NeHe2+ in the “frozen orbital” approximation , 1978 .

[63]  G. Schatz,et al.  The direct histogram method for quasiclassical collision dynamics: application to collinear atom-diatom scattering , 1978 .

[64]  M. Child.  The Condon reflection principle in collision dynamics , 1978 .

[65]  Bin Liu,et al.  An accurate three‐dimensional potential energy surface for H3 , 1978 .

[66]  C. Horowitz,et al.  Functional representation of Liu and Siegbahn’s accurate ab initio potential energy calculations for H+H2 , 1978 .

[67]  A. R. Miller.  A theoretical relation for the position of the energy barrier between initial and final states of chemical reactions , 1978 .

[68]  A. Gauss.  Trajectory calculations on the H+O2→OH+O combustion reaction , 1978 .

[69]  S. Gray,et al.  On the spline interpolation of potential energy data , 1978 .

[70]  Z. Herman,et al.  Dissociation in collisions of H2+ with He in the eV region. Crossed-beam experiments and quasi-classical trajectory calculations , 1978 .

[71]  J. Manz,et al.  Isotope effects in the reaction X + F2 → XF + F(X = Mu, H, D, T): A quantum mechanical and information theoretic investigation , 1978 .

[72]  M. Ratner,et al.  Product energy distribution for exothermic reactive collisions , 1978 .

[73]  J. S. Dahler,et al.  A reactive collision model for use in kinetic theory , 1978 .

[74]  E. Pollak.  Prior statistical distributions for the collision of an atom with a diatom , 1978 .

[75]  W. J. Chesnavich.  On the threshold behavior of collinear bimolecular exchange reactions , 1978 .

[76]  W. Stwalley.  Long-range Molecules , 1978 .

[77]  E. F. Hayes,et al.  Quasiclassical trajectory calculations compared to quantum mechanical reaction probabilities, rate constants, and activation energies for two different potential surfaces for the collinear reaction H2+I→ H+HI, including dependence on initial vibrational state , 1978 .

[78]  D. Truhlar,et al.  Generalized valence‐bond investigation of the reaction H+Br2 →HBr+Br , 1978 .

[79]  E. Pollak,et al.  Trapped trajectories at the boundary of reactivity bands in molecular collisions , 1977 .

[80]  K. Laidler,et al.  Reactivity bands in atom–molecule collisions. III. The coplanar (H, H2) reaction , 1977 .

[81]  P. Brumer,et al.  Exponentiating trajectories and statistical behavior in collinear atom--diatom collisions , 1977 .

[82]  K. Morokuma,et al.  Semiclassical dynamics on multiple electronic surfaces: Three‐dimensional treatment of reactive F+H2 , 1977 .

[83]  R. Levine,et al.  Entropy and chemical change. III. The maximal entropy (subject to constraints) procedure as a dynamical theory , 1977 .

[84]  Á. G. Ureña,et al.  Simple cross-section model for elementary reactions , 1977 .

[85]  L. Raff,et al.  On the origin of the dynamical differences on the diatomics-in-molecules and spline-fitted ab initio surfaces for the He+H 2 + reaction , 1977 .

[86]  K. Sorbie,et al.  Analytical potentials for triatomic molecules from spectroscopic data: III. Application to A2B molecules whose surfaces have more than one minimum , 1977 .

[87]  J. L. Kinsey,et al.  Laser-Induced Fluorescence , 1977 .

[88]  H. Rabitz,et al.  Decomposition theory of chemical reactions , 1977 .

[89]  C. Leforestier.  Classical trajectories on 3D cardinal spline-fitted surfaces , 1977 .

[90]  W. R. Wadt,et al.  Accurate characterization of the transition state geometry for the HF+H'. -->. H+H'F reaction , 1977 .

[91]  H. Korsch.  Impulsive energy release model for exoergic collinear reactions , 1977 .

[92]  Bruce G. Garrett.  QUANTUM MECHANICAL REACTIVE SCATTERING VIA EXCHANGE KERNELS: APPLICATION TO THE COLLINEAR H+H2 REACTION , 1977 .

[93]  Michael E. Coltrin,et al.  A new tunneling path for reactions such as H+H2→H2+H , 1977 .

[94]  J. Ross,et al.  Stochastic reduction for dynamics of reactions with complex formation , 1977 .

[95]  J. W. Gardiner.  Temperature dependence of bimolecular gas reaction rates , 1977 .

[96]  M. Basilevsky.  Natural coordinates for polyatomic reactions , 1977 .

[97]  G. Venzl,et al.  On the dynamics of exothermic triatomic exchange reactions , 1977 .

[98]  S. Speiser,et al.  LASERS AND CHEMISTRY , 1977 .

[99]  S. Peyerimhoff,et al.  Structure and stability of the HFF and FHF radicals , 1977 .

[100]  M. Quack.  Detailed symmetry selection rules for reactive collisions , 1977 .

[101]  J. Santamaria,et al.  Some dynamical properties of the reactions of F atoms with HCl and DCl , 1977 .

[102]  Z. Herman,et al.  Dynamics of the reaction H+2(He,H)HeH+. Endoergic channels with H+2 in ν = 0,1 vibrational states: beam experiment and trajectory calculations , 1977 .

[103]  P. M. Hunt,et al.  A new (Laguerre) uniform approximation for vibrational transition probabilities , 1977 .

[104]  A. E. Vries,et al.  Energy transfer and differential scattering for ion-pair formation in Na, K, Cs+I2 collisions , 1977 .

[105]  An analytically soluble model for the penetration of a two-dimensional barrier: Quantal and semiclassical treatment , 1977 .

[106]  Z. Herman,et al.  Dynamics of the reaction H+2(He;H)HeH+. Total cross sections: Comparison of quasiclassical trajectory results with molecular beam data , 1977 .

[107]  A. Ben-Shaul.  On statistical models and prior distributions in the theory of chemical reactions , 1977 .

[108]  O. Crawford.  Variational methods for chemical and nuclear reactions , 1977 .

[109]  E. F. Hayes,et al.  State-to-State Chemistry , 1977 .

[110]  L. Raff,et al.  Quantum mechanical scattering calculations on a spline-fitted ab initio surface: the He + H+2 (ν = 0, 1, 2) → HeH+ + H reaction , 1977 .

[111]  G. Marshall,et al.  The chemical reaction of muonium with Cl2 in the gas phase , 1977 .

[112]  E. Pollak.  Vibrational energy consumption in endoergic atom diatom reactions , 1977 .

[113]  S. Gray,et al.  A spline-fitted potential surface for bent triatomic molecules , 1977 .

[114]  M. Baer,et al.  A theoretical study of exothermic reactions , 1977 .

[115]  C. Evers.  Trajectory surface hopping study of ionizing collisions between Na, K and Cs + I2 in the energy range of 10–100 eV , 1977 .

[116]  B. R. Johnson,et al.  Classical trajectory study of the effect of vibrational energy on the reaction of molecular hydrogen with atomic oxygen , 1977 .

[117]  E. Herbst.  An analytic fit to the X2A′ potential surface of CH+2 , 1977 .

[118]  J. Light,et al.  Reactions of large molecules proceeding through an intermediate complex: II. Application to F + C2H4 , 1977 .

[119]  J. Light,et al.  Reactions of large molecules proceeding through an intermediate complex: I. Theory , 1977 .

[120]  J. Ross,et al.  On the quasiadiabatic description of the dynamics of electronically adiabatic chemical reactions , 1977 .

[121]  J. Ross,et al.  Franck–Condon factors in studies of the dynamics of chemical reactions. III. Analysis of information theory for vibration–rotation distributions and isotopic branching ratios , 1977 .

[122]  A. Persky.  Quasiclassical trajectory studies of the chlorine–hydrogen system. II. Cl+D2→DCl+D , 1977 .

[123]  R. Levine,et al.  Surprisal analysis of products' translational energy distribution in molecular collisions , 1977 .

[124]  Ian W. M. Smith.  Vibrational relaxation in atom exchange reactions: A classical trajectory study of H + H2(ν) and D + D2(ν) collisions using an accurate potential , 1977 .

[125]  S. Gray,et al.  Classical trajectories for the H+H2 reaction on a spline‐generated potential energy surface , 1977 .

[126]  Ian W. M. Smith.  Reaction and relaxation of vibrationally excited molecules: a classical trajectory study of Br + HCl(υ′) and Br + DCl(υ′) collisions , 1977 .

[127]  T. Dunning.  The barriers for abstraction and exchange in H+HCl , 1977 .

[128]  E. F. Hayes,et al.  Quantum dynamical study of resonance effects in the collinear reaction H2+I→HI+H , 1977 .

[129]  H. Bass,et al.  Monte Carlo quasi-classical trajectory study of atomic chlorine + hydrobromic acid. Effect of reactant vibration on reaction rate and product energy , 1977 .

[130]  W. A. Wassam,et al.  Comment on the isotope dependence of transmission coefficients , 1977 .

[131]  W. Lester,et al.  Collinear classical dynamics on a chemically accurate H+H2 potential energy surface , 1977 .

[132]  J. Kendrick,et al.  A configuration interaction calculation of the potential energy surface of Li3 , 1977 .

[133]  J. Kelley,et al.  Vibrational deactivation and atom exchange in O(3P)+CO(X 1Σ+) collisions , 1977 .

[134]  J. Bowman,et al.  An improved quasiclassical histogram method , 1977 .

[135]  K. Laidler,et al.  The origin of reactivity bands in atom—molecule collisions , 1977 .

[136]  P. Botschwina,et al.  PNO-CEPA calculation of collinear potential energy barriers for thermoneutral exchange reactions , 1977 .

[137]  R. Levine,et al.  Quantal transition probabilities from classical trajectories: Application to the collinear reactive H + Cl2 system , 1977 .

[138]  M. Ratner,et al.  A systematic treatment of quantum mechanical reaction coordinates , 1977 .

[139]  R. Boyd.  Macroscopic and microscopic restrictions on chemical kinetics , 1977 .

[140]  J. Ross,et al.  Franck–Condon factors in studies of dynamics of chemical reactions. I. General theory, application to collinear atom–diatom reactions , 1977 .

[141]  M. Kimura.  Theoretical consideration of the role of the Franck—Condon factor in chemical reactions , 1977 .

[142]  M. Baer,et al.  Incorporation of electronically nonadiabatic effects into bimolecular reactive systems. I. Theory , 1977 .

[143]  M. Ovchinnikova.  Classical S-matrix study of tunneling reactions H + HR → H2 + R or hydrogen atoms with hydrocarbons , 1977 .

[144]  J. Ross,et al.  Franck-Condon factors in studies of dynamics of chemical reactions. II. Vibration-rotation distributions in atom-diatom reactions , 1977 .

[145]  H. Shin.  Energy dependence of the cross section for alkali—methyl iodide reactions☆ , 1977 .

[146]  J. Manz,et al.  Muonium chemistry: quantum mechanical calculations for the collinear reaction Mu + F2(ν = 0) → MuF(ν′ ⩽ 3) + F , 1977 .

[147]  Noam Agmon.  Generating reaction coordinates by the Pauling relation , 1977 .

[148]  G. Schatz,et al.  Angular momentum decoupling approximations in the quantum dynamics of reactive systems , 1977 .

[149]  M.M.R. Williams,et al.  Hot atom chemistry status report: (Proceedings of a Panel) Vienna 13–17 May 1974. IAEA 1975. £9.20 , 1977 .

[150]  C. Bender,et al.  Potential energy surfaces for ion-molecule reactions. Intersection of the 3A2 and 2B1 surfaces of NH+2 , 1977 .

[151]  D. Truhlar,et al.  The importance of isotope-dependent transmission coefficients in calculating low-temperature isotope effects , 1977 .

[152]  D. M. Hirst,et al.  An ab initio potential surface for the reaction N++ H2→ NH++ H , 1977 .

[153]  G. G. Balint-Kurti,et al.  Potential energy surfaces for simple chemical reactions:. Application of valence-bond techniques to the Li + HF → LiF + H reaction , 1977 .

[154]  A. Varandas,et al.  A many-body expansion of polyatomic potential energy surfaces: application to Hn systems , 1977 .

[155]  J. Polanyi,et al.  The reaction of F + H2→ HF + H. A case study in reaction dynamics , 1977 .

[156]  James S. Wright,et al.  Reactivity bands in atom--molecule collisions. II. X+HX on the collinear SSMK surface. [Total reactivity maps, probability, threshold energies, skewed coordinate axes, single and multiple collisions] , 1977 .

[157]  J. Bott,et al.  Handbook of Chemical Lasers , 1977 .

[158]  K. Tang,et al.  Three‐dimensional quantum mechanical studies of the H+H2 reactive scattering , 1976 .

[159]  H. Bass,et al.  Quasiclassical trajectory study of the Cl + Hl → HCl + I reaction , 1976 .

[160]  J. Manz,et al.  A numerical study of centrifugal effects on vibrational excitation in a simplistic model reaction , 1976 .

[161]  P. Botschwina,et al.  A PNO—CEPA calculation of the barrier height for the collinear atom exchange reaction Cl′ + HCl → Cl′H + Cl , 1976 .

[162]  E. Knapp,et al.  Collinear reactive scattering of H on H2 in the magnus approximation , 1976 .

[163]  G. Schatz,et al.  Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. II. Accurate cross sections for H+H2 , 1976 .

[164]  Robert B. Walker,et al.  An R matrix approach to the solution of coupled equations for atom–molecule reactive scattering , 1976 .

[165]  H. Essén,et al.  Comparison of quantum mechanical and quasi-classical calculations of collinear reaction rate constants for the H+Cl2 and D+Cl2 systems , 1976 .

[166]  J. Manz,et al.  Information theoretic analysis and collinear to three-dimensional transformation of reaction probabilities for F+H2, H+F2, H+Cl2 and D+Cl2 , 1976 .

[167]  J. S. Winn,et al.  Sequential impluse model of direct reactions , 1976 .

[168]  J. White.  On the dimensionality dependence of the properties of reactive collisions , 1976 .

[169]  C. Zuhrt,et al.  The distorted-wave born approximation applied to chemically reactive systems endoergic exchange processes H+2 (He, H) HeH+ , 1976 .

[170]  R. E. Roberts,et al.  Three‐body effects in the exchange and dissociation encounters for Ar+Ar2 , 1976 .

[171]  V. Goldanskii.  Chemical Reactions at Very Low Temperatures , 1976 .

[172]  D. Truhlar,et al.  Composition of trajectory calculations, transition state theory, quantum mechanical reaction probabilities, and rate constants for the collinear reaction atomic H + Cl2 →HCl + Cl , 1976 .

[173]  W. Miller.  Unified statistical model for ’’complex’’ and ’’direct’’ reaction mechanisms , 1976 .

[174]  R. Pearson.  Symmetry Rules for Chemical Reactions: Orbital Topology and Elementary Processes , 1976 .

[175]  G. G. Balint-Kurti,et al.  Potential energy surface for Li+Li2: AN AB initio valence-bond calculation , 1976 .

[176]  R. Nesbet.  Entropy production in a reactive collision , 1976 .

[177]  E. F. Hayes,et al.  Potential surface for the collinear collision of Ne and H2 , 1976 .

[178]  J. Light,et al.  Hermitian quantum equations for scattering in reaction coordinates , 1976 .

[179]  E. Knapp,et al.  A complete decoupling of Faddeev-like equations for three arrangement systems; applications to HH2 collision , 1976 .

[180]  A. E. Vries,et al.  Total reactive cross section for K + Br2 in the energy range of 0–4 eV , 1976 .

[181]  N. Brown,et al.  Reactive and inelastic scattering of H2+D2 using a London‐type potential energy surface , 1976 .

[182]  M. Baer.  A coplanar quantum mechanical study of the exchange reaction HF+H , 1976 .

[183]  M. Shapiro,et al.  Theoretical analysis of the O + CS(0) → CO(υ′)+ S reaction by the two half-collisions model , 1976 .

[184]  M. Shapiro,et al.  The London formula and the product vibrational state distributions of A + BC → AB + C chemical reactions , 1976 .

[185]  P. Madden,et al.  Quantum mechanical calculations on collinear reactive collisions over potential wells , 1976 .

[186]  L. Raff,et al.  Reactive scattering calculations on a splinefitted ab initio surface: The He+H+2(v=0,1,2) →HeH++H reaction , 1976 .

[187]  D. Truhlar,et al.  Classical S matrix: Application of the Bessel uniform approximation to a chemical reaction☆ , 1976 .

[188]  J. S. Alper,et al.  Energy transfer in reactive and nonreactive collisions of Na with Na2 , 1976 .

[189]  L. Holmlid,et al.  Absolute complex formation cross sections for alkali—alkali halide collisions: a Monte Carlo trajectory study , 1976 .

[190]  J. Bowman,et al.  On the use of an adiabaticity criterion to reduce computation time in quasiclassical trajectory calculations , 1976 .

[191]  W. N. Whitton,et al.  Trajectory calculation of the effectiveness of reagent vibration in the H+2+He→HeH++H or He+H+H+ reactions , 1976 .

[192]  J. Bowman,et al.  A dynamic threshold in the F + H2 → HF + H reaction as determined from three-dimensional quasi-classical-reverse trajectory calculations , 1976 .

[193]  K. Iguchi,et al.  Collision Theory Approach to I'+HI→I'H+I Reaction , 1976 .

[194]  J. W. Root,et al.  Hydrogen abstraction reactions by atomic fluorine. V. Time‐independent nonthermal rate constants for the 18F+H2 and 18F+D2 reactions , 1976 .

[195]  R. Levine,et al.  The different roles of reagent vibrational excitation for endothermic and exothermic reactions , 1976 .

[196]  K. Lawley,et al.  Classical trajectory studies of the collision system K+I2 in the eV region , 1976 .

[197]  R. Levine,et al.  The born approximation as a simple diagnostic method for direct molecular collisions with applications to Cl + HI and F + H2 reactions☆ , 1976 .

[198]  K. Schulten,et al.  Quantum theory of angular momentum coupling in reactive collisions , 1976 .

[199]  M. Shapiro,et al.  A collinear analytic model for atom–diatom chemical reactions , 1976 .

[200]  J. Manz,et al.  Exact quantum mechanical transition probabilities for the collinear reaction: H + F2 (υ = 0) → HF(υ′ ⩽ 11) + F , 1976 .

[201]  B. Eu.  Franck-Condon transitions and chemical reactions , 1976 .

[202]  M. Child.  Classical aspects of barrier penetration , 1976 .

[203]  James B. Anderson,et al.  Molecular dynamics of the hydrogen iodide and hydrogen-iodine exchange reactions , 1976 .

[204]  H. Shin.  Energy dependence of the cross section for CH3I + K → CH3 + KI near threshold☆ , 1976 .

[205]  M. Child,et al.  Molecular Collision Theory , 1976 .

[206]  L. Raff,et al.  Quantum mechanical scattering studies using 2D cubic spline interpolation of a potential‐energy surface , 1976 .

[207]  J. H. Brewer,et al.  Muonium chemistry in gases: Mu+Br2 , 1976 .

[208]  J. Whitehead.  Classical trajectory studies of alkali atom-alkali dimer exchange reactions : Na Li2 and Li Na2 , 1976 .

[209]  M. Basilevsky.  Qualitative interpretation of the dynamics of collinear exchange reactions , 1976 .

[210]  J. Light,et al.  R-matrix theory for collinear chemical reactions , 1976 .

[211]  J. Murrell,et al.  The behaviour of long-lived classical trajectories through saddle points and their contribution to the semi-classical S-matrix , 1976 .

[212]  D. Micha,et al.  Collision dynamics of three interacting atoms: Stripping reactions of Ar++H2 and of K+I2 , 1976 .

[213]  Chemical reaction theory for asymmetric atom–molecule collisions , 1976 .

[214]  K. Laidler,et al.  Energy bands in reactive collisions. I. H+H2 on the collinear SSMK surface , 1976 .

[215]  J. Hirschfelder,et al.  Quantum mechanical streamlines. III. Idealized reactive atom–diatomic molecule collision , 1976 .

[216]  Z. Herman,et al.  Dynamics of the reaction H2+(He; H)HeH+. Comparison of beam experiments with quasi-classical trajectory studies , 1976 .

[217]  L. Raff,et al.  Comparison of quantum mechanical and quasiclassical scattering as a function of surface topology , 1976 .

[218]  D. Herschbach.  Molecular Dynamics of Chemical Reactions , 1976 .

[219]  Robert G. Parr,et al.  The New World of Quantum Chemistry , 1976 .

[220]  R. Gordon,et al.  Quantum colinear inelastic and reactive scattering with piecewise analytic wavefunctions , 1976 .

[221]  H. Schaefer.  Molecular Electronic Structure Theory: 1972-1975 , 1976 .

[222]  J. Connor.  Catastrophes and molecular collisions , 1976 .

[223]  J. Light,et al.  Detailed quantum transition state theory , 1976 .

[224]  L. Salem,et al.  Selection rules for classical reactive trajectories: Dynamical allowedness and forbiddenness , 1976 .

[225]  T. George,et al.  On nonadiabatic transition state theory , 1976 .

[226]  R. Levine,et al.  Molecular energy transfer , 1976 .

[227]  E. Fluck,et al.  Modern Physics in Chemistry , 1976 .

[228]  M. Matzen,et al.  Non‐Maxwellian H and F velocity distributions in an H2–F2 reaction , 1975 .

[229]  R. Berry,et al.  Theory of Elementary Atomic and Molecular Processes in Gases , 1975 .

[230]  D. Truhlar,et al.  Classical probability matrix: Prediction of quantum-state distributions by a moment analysis of classical trajectories , 1975 .

[231]  T. Kamal,et al.  Quantum mechanical investigations of the collinear collisions F + H2 and F + D2 using the wavepacket approach , 1975 .

[232]  K. Morokuma,et al.  Abinitio and semiempirical study of multiple surfaces and their analytic continuation for collinear F(2P3/2, 2P1/2)+H2→FH+H , 1975 .

[233]  Michael J. Berry.  Laser Studies of Gas Phase Chemical Reaction Dynamics , 1975 .

[234]  R. Wilkins.  Reaction rates and energy distributions among reaction products for the H+Cl2 and Cl+H2 reactions , 1975 .

[235]  William H. Miller,et al.  Semiclassical transition state theory for nonseparable systems: Application to the collinear H+H2 reaction , 1975 .

[236]  L. Gottdiener.  Model for multiple‐collision trajectories in nonreactive atom–diatom collisions , 1975 .

[237]  J. Polanyi,et al.  Magnitude and orientation of rotation in exchange reactions A+BC→AB+C , 1975 .

[238]  Jörn Manz,et al.  The relation of chemical potentials and reactivity studied by a state path sum , 1975 .

[239]  J. Bowman,et al.  A semi-numerical approach to the construction and fitting of triatomic potential energy surfaces , 1975 .

[240]  W. N. Whitton,et al.  Trajectory calculations for the reaction H2+ + He → H + HeH+ , 1975 .

[241]  G. Schatz,et al.  Exact quantum, quasiclassical, and semiclassical reaction probabilities for the collinear F+H2 → FH+H reaction , 1975 .

[242]  R. Wilkins.  Vibrational relaxation of HCl(v=1,2,3,6) by H and Cl atoms , 1975 .

[243]  Lionel M. Raff,et al.  Quasiclassical trajectory studies using 3D spline interpolation of ab initio surfaces , 1975 .

[244]  L. Raff,et al.  A paradox: The thermal rate coefficient for the H+DCl --> HCl+D exchange reaction , 1975 .

[245]  G. L. Hofacker,et al.  The evolution of entropy along the reaction path in an atom-diatom collision , 1975 .

[246]  R. Levine,et al.  Translational energy disposal in molecular collisions: The transfer of momentum constraint , 1975 .

[247]  D. Thompson,et al.  A quasiclassical trajectory study of the H2+F2 reactions , 1975 .

[248]  John T. Adams.  Collinear quantum mechanical calculations for the reaction: He + H2+ → HeH+ + H , 1975 .

[249]  M. Baer.  Weak and strong interactions in chemical reactions , 1975 .

[250]  K. Sorbie,et al.  Analytical potentials for triatomic molecules from spectroscopic data , 1975 .

[251]  L. Gottdiener.  The multiple-collision region in non-reactive atom-diatom collisions , 1975 .

[252]  James B. Anderson.  A test of the validity of the combined phase‐space/trajectory method , 1975 .

[253]  L. Raff,et al.  Comparison of the combined phase‐space/trajectory and quasiclassical trajectory methods in the study of reaction dynamics: H + I2 and H + Br2 , 1975 .

[254]  D. Truhlar,et al.  Effect of curvature of the reaction path on dynamic effects in endothermic chemical reactions and product energies in exothermic reactions , 1975 .

[255]  M. Fluendy.  Reactive scattering of molecular beams , 1975 .

[256]  W. Miller.  Semiclassical limit of quantum mechanical transition state theory for nonseparable systems , 1975 .

[257]  J. Bott,et al.  A Review of Rate Coefficients in the D2-F2 Chemical Laser System , 1975 .

[258]  Jörn Manz,et al.  Exact quantum transition probabilities by the state path sum method: Collinear F + H2 reaction , 1975 .

[259]  R. Wilkins.  Monte Carlo calculations of reaction rates and energy distributions among reaction products. Reactions of HF and DF with H and D-atoms , 1975 .

[260]  C. Bender,et al.  A critical test of semiempirical FH2 potential energy sufaces: The barrier height for H + FH → HF + H , 1975 .

[261]  K. Laidler,et al.  Unreactive energy bands in atom-molecule collisions , 1975 .

[262]  J. Light,et al.  Practical approximation to reaction probabilities from selected initial quantum states , 1975 .

[263]  J. Whitehead.  Classical trajectory studies of alkali atom-alkali dimer exchange reactions: Li+Li2 , 1975 .

[264]  F. Klein.  Isotope Effects in Chemical Kinetics , 1975 .

[265]  M. Baer.  Collinear quantum mechanical treatment of the heavy−light−heavy mass combination: Cl+HBr→HCl+Br , 1975 .

[266]  B. Pullman,et al.  Chemical and biochemical reactivity , 1975 .

[267]  M. Baer,et al.  The collinear Cl + XY system (X,Y=H,D,T). A comparison between quantum mechanical, classical, and transition state theory results , 1974 .

[268]  P. Whitlock,et al.  Comparison of quasiclassical trajectory and classical S‐matrix treatments of collinear collisions of F and D2 , 1974 .

[269]  J. L. Schreiber,et al.  Distribution of reaction products (theory). Investigation of an ab initio energy-surface for F + H2 ⇀ HF + H , 1974 .

[270]  D. Truhlar,et al.  Monte Carlo trajectories: The reaction H + Br2 → HBr + Br , 1974 .

[271]  H. Korsch,et al.  Product state distribution in an idealized collinear reaction , 1974 .

[272]  James B. Anderson.  Mechanism of the bimolecular(?) hydrogen‐iodine reaction , 1974 .

[273]  R. Porter.  Molecular Trajectory Calculations , 1974 .

[274]  E. F. Hayes,et al.  Integral equation approach to collinear reactive scattering: A + BC → AB + C , 1974 .

[275]  William H. Miller,et al.  Quantum mechanical transition state theory and a new semiclassical model for reaction rate constants , 1974 .

[276]  Jörn Manz,et al.  The relation of chemical potentials and reactivity studied by a state path sum: I. Formal theory , 1974 .

[277]  W. Miller,et al.  Modified classical S matrix for tunneling in the collinear H + H2 reaction , 1974 .

[278]  R. Wilkins.  Monte Carlo calculations of reaction rates and energy distributions among reaction products, F+D2→DF+D , 1974 .

[279]  Michael J. Berry.  Golden rule calculation of reaction product vibronic state distributions , 1974 .

[280]  R. Levine,et al.  Energy requirements and energy disposal: Reaction probability matrices and a computational study of a model system , 1974 .

[281]  G. D. Carney,et al.  H3+: Geometry dependence of electronic properties , 1974 .

[282]  C. Bender,et al.  Saddle point geometry and barrier height for H + F2 → HF + F , 1974 .

[283]  M. Baer.  An exact quantum mechanical study of the isotopic collinear reactive systems H2 + Cl and D2 + Cl , 1974 .

[284]  Normal collision coordinates for collinear triatomic systems , 1974 .

[285]  P. Brumer.  Stability concepts in the numerical solution of classical atomic and molecular scattering problems , 1974 .

[286]  J. D. Mcdonald.  Classical trajectory studies of angular distributions of reactions of deuterium atoms with iodine molecules , 1974 .

[287]  D. S. Perry,et al.  Test of the procedure for obtaining detailed endothermic rate constants from microscopic reversibility , 1974 .

[288]  G. Schatz,et al.  Violation of microscopic reversibility and the use of reverse quais-classical trajectories for calculating reaction cross sections , 1974 .

[289]  M. Baer.  Isotopic reactive systems H+Cl2 and D+Cl2. A quantum mechanical treatment of the collinear arrangement , 1974 .

[290]  W. Jost,et al.  Physical Chemistry, An Advanced Treatise , 1974 .

[291]  M. Baer,et al.  Exact quantum mechanical study of kinetic isotope effects in the collinear reaction Cl + H2 → HCl + H. The H2/D2 and the H2/T2 isotope effects , 1974 .

[292]  D. Kouri,et al.  Collinear quantum mechanical calculations of the He + H+2 proton transfer reactions , 1974 .

[293]  C. Moore,et al.  Chemical and biochemical applications of lasers , 1974 .

[294]  J. Bowman,et al.  Comparison of semiclassical, quasiclassical, and exact quantum transition probabilities for the collinear H + H2 exchange reaction , 1973 .

[295]  J. Connor.  Evaluation of multidimensional canonical integrals in semiclassical collision theory , 1973 .

[296]  J. Connor.  Semiclassical theory of molecular collisions : three nearly coincident classical trajectories , 1973 .

[297]  R. Marcus,et al.  Semiclassical transition probabilities by an asymptotic evaluation of the S matrix for elastic and inelastic collisions. Bessel uniform approximation , 1973 .

[298]  Donald L. Thompson,et al.  Ab initio dynamics: HeH+ + H2 → He + H3+ (C2ν) classical trajectories using a quantum mechanical potential‐energy surface , 1973 .

[299]  C. Bender,et al.  Avoided intersection of potential energy surfaces: The (H+ + H2, H + H2+) system , 1973 .

[300]  J. Tyson,et al.  Semiclassical studies of planar reactive H+H2 , 1973 .

[301]  Isotope and mass weighting effects in collinear triatomic reactive collisions , 1973 .

[302]  R. Levine,et al.  Application of semiclassical collision theory to the collinear reactive H+H2 system , 1973 .

[303]  J. Bowman,et al.  Comparison of semi-classical, exact quantum, and quasi-classical reactive transition probabilities for the collinear H + H2 reaction , 1973 .

[304]  Bowen Liu,et al.  Ab initio potential energy surface for linear H3 , 1973 .

[305]  J. Doll,et al.  Complex‐valued classical trajectories for reactive tunneling in three‐dimensional collisions of H and H2 , 1973 .

[306]  Henry F. Schaefer,et al.  On the H+F2→HF+F reaction. An ab initio potential energy surface , 1973 .

[307]  J. Ross,et al.  Quantum Dynamical Theory of Molecular Collisions , 1973 .

[308]  J. Connor.  Multidimensional canonical integrals for the asymptotic evaluation of the S-matrix in semiclassical collision theory , 1973 .

[309]  W. Forst,et al.  Theory of Unimolecular Reactions , 1973 .

[310]  J. Connor.  Asymptotic evaluation of multidimensional integrals for the S matrix in the semiclassical theory of inelastic and reactive molecular collisions , 1973 .

[311]  R. Marcus.  Semiclassical theory for collisions involving complexes (compound state resonances) and for bound state systems , 1973 .

[312]  W. Miller,et al.  Classical S‐Matrix Theory of Reactive Tunneling: Linear H+H2 Collisions , 1972 .

[313]  J. J. Sloan,et al.  Energy Distribution Among Reaction Products. VI. F+H2, D2 , 1972 .

[314]  R. Levine,et al.  Entropy and Chemical Change. I. Characterization of Product (and Reactant) Energy Distributions in Reactive Molecular Collisions: Information and Entropy Deficiency , 1972 .

[315]  P. K. Pearson,et al.  Potential Energy Surface Including Electron Correlation for F + H2 → FH + H: Refined Linear Surface , 1972, Science.

[316]  W. Miller,et al.  Complex‐Valued Classical Trajectories for Linear Reactive Collisions of H + H2 below the Classical Threshold , 1972 .

[317]  Henry F. Schaefer,et al.  Potential Energy Surface Including Electron Correlation for the Chemical F + H2 → FH + H I. Preliminary Surface , 1972 .

[318]  H. Schaefer.  The electronic structure of atoms and molecules : a survey of rigorous quantum mechanical results , 1972 .

[319]  P. J. Robinson.  Unimolecular reactions , 1972 .

[320]  D. H. Slater,et al.  Initial vibrational energy distributions determined by infra-red chemiluminescence. I. The reaction of fluorine atoms with hydrogen and methane , 1972 .

[321]  R. Marcus,et al.  Theory of Semiclassical Transition Probabilities for Inelastic and Reactive Collisions. II Asymptotic Evaluation of the S Matrix , 1971 .

[322]  D. L. Bunker,et al.  Trajectory Studies of Halogen Atom—Molecule Exchange Reactions , 1971 .

[323]  C. Rankin,et al.  The Classical S-Matrix: Linear Reactive Collisions of H + Cl2 , 1971 .

[324]  J. Light,et al.  Quantum Calculations of Collinear Reactive Triatomic Systems. III. H+Cl2→HCl+Cl , 1971 .

[325]  D. Truhlar,et al.  Potential energy surfaces for atom transfer reactions involving hydrogens and halogens , 1971 .

[326]  R. Marcus,et al.  Theory of Reactive Collisions: Conformal Transformation , 1970 .

[327]  J. Polanyi,et al.  Ab Initio SCF–MO–CI Calculations for H−, H2, and H3+ Using Gaussian Basis Sets , 1970 .

[328]  D. L. Bunker,et al.  Revised General A + BC Potential for Trajectory Studies , 1970 .

[329]  J. Polanyi,et al.  Distribution of reaction products (theory). VII. D+ + H2 → DH + H+ using an ab initio potential-energy surface , 1969 .

[330]  I. Shavitt.  Correlation of Experimental Rate Constants of the Hydrogen Exchange Reactions with a Theoretical H3 Potential Surface, Using Transition‐State Theory , 1968 .

[331]  J. Connor.  On the analytical description of resonance tunnelling reactions , 1968 .

[332]  J. L. Walsh,et al.  The theory of splines and their applications , 1969 .

[333]  Rudolph A. Marcus,et al.  On the Analytical Mechanics of Chemical Reactions. Classical Mechanics of Linear Collisions , 1966 .

[334]  M. Karplus,et al.  Theoretical Investigations of Reactive Collisions in Molecular Beams: K+CH3I and Related Systems , 1966 .

[335]  N. Blais,et al.  Monte Carlo Calculations. V. Three‐Dimensional Study of a General Bimolecular Interaction Potential , 1964 .

[336]  M. Karplus,et al.  Theoretical Investigations of Reactive Collisions in Molecular Beams: K +CH3I , 1964 .

[337]  F. T. Wall,et al.  Sensitivity of Exchange‐Reaction Probabilities to the Potential‐Energy Surface , 1963 .

[338]  J. Hasted,et al.  Physics of Electronic and Atomic Collisions , 1963, Nature.

[339]  N. Blais,et al.  Monte Carlo Calculations. III. A General Study of Bimolecular Exchange Reactions , 1963 .

[340]  N. Blais,et al.  Monte Carlo Calculations. II. The Reactions of Alkali Atoms with Methyl Iodide , 1962 .