Computational fitting of AB initio potential energy surfaces

[1]  H. Rabitz,et al.  Theoretical evaluation of vibrational transition rates and relaxation in CO–He , 1976 .

[2]  C. F. Curtiss,et al.  Molecular Theory Of Gases And Liquids , 1954 .

[3]  C. Dreyfus,et al.  Electron–gas intermolecular potential of N2O–Ar. Comparison with mean square torques measurements , 1984 .

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

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

[6]  F. Weinhold,et al.  G+K 1Σ+g double‐minimum excited state of H2 , 1977 .

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

[8]  W. Kołos,et al.  Vibrational and Rotational Energies for the B 1Σu + , C 1Πu, and a 3Σg + States of the Hydrogen Molecule , 1968 .

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

[10]  R. Bernstein,et al.  Calculated Spectrum of Quasibound States for H2(1Sigma+g) and Resonances in H + H Scattering , 1967 .

[11]  L. Raff,et al.  Semiempirical VB Calculation of the (H2I2) Interaction Potential , 1970 .

[12]  R. Bernstein,et al.  The SPF–Dunham expansion for the potential well: A regression model for systematic analysis of differential elastic beam scattering cross sections , 1977 .

[13]  J. L. Kinsey,et al.  Use of Pade approximants in the construction of diabatic potential energy curves for ionic molecules , 1974 .

[14]  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 .

[15]  A. C. Roach,et al.  Ion-molecule reactions of the rare gases with hydrogen. Part 1.—Diatomics-in-molecules potential energy surface for ArH+2 , 1972 .

[16]  J. Murrell Analytical Functions for the Potential Energy Surfaces of Small Polyatomic Molecules , 1980 .

[17]  R. Kapral,et al.  Potential energy surface for the hydrogen molecule-helium system☆ , 1974 .

[18]  M. Alexander,et al.  Potential surface dependence of vibrationally inelastic collisions between He and H2 , 1974 .

[19]  J. Polanyi,et al.  Spectroscopy of the transition state (theory). 3. Absorption by triatomic hydrogen (H3.dbldag.) in the three-dimensional reaction atomic hydrogen + molecular hydrogen , 1984 .

[20]  H. Rabitz,et al.  Characteristic vibrational coupling behavior of intermolecular potentials , 1977 .

[21]  R. Schinke Trajectory study of the reaction O(1D2)+HCl→OH+Cl on a fitted ab initio surface , 1984 .

[22]  K. Sorbie,et al.  New analytic form for the potential energy curves of stable diatomic states , 1974 .

[23]  S. Green,et al.  Validity of approximate methods in molecular scattering: Thermal HCl–He collisions , 1975 .

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

[25]  J. N. Murrell,et al.  Analytical potentials for triatomic molecules: VII. Application to repulsive surfaces , 1980 .

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

[27]  B. C. Garrett,et al.  Variational transition state theory and tunneling for a heavy–light–heavy reaction using an ab initio potential energy surface. 37Cl+H(D) 35Cl→H(D) 37Cl+35Cl , 1983 .

[28]  B. Pettitt,et al.  Collinear reaction surface for He and ArH , 1980 .

[29]  Harold S. Johnston,et al.  Activation Energies from Bond Energies. I. Hydrogen Transfer Reactions , 1963 .

[30]  E. F. Hayes,et al.  Nonempirical LCAO–MO–SCF Study of the Energy Surface for Linear HeH2+ , 1971 .

[31]  G. D. Billing Semiclassical calculations of differential cross sections for rotational/vibrational transitions in Li+ + N2 , 1979 .

[32]  Samuel Glasstone,et al.  The Theory Of Rate Processes , 1941 .

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

[34]  R. M. Jordan,et al.  Potential energy curves for the A 1Σ+u and C 1Σ+g states of He2 obtained by combining scattering, spectroscopy, and ab initio theory , 1984 .

[35]  L. Raff Theoretical investigations of the reaction dynamics of polyatomic systems: Chemistry of the hot atom (T* + CH4) and (T* + CD4) systems , 1974 .

[36]  E. Scaggs,et al.  Rational fraction representation of diatomic vibrational potentials. III. Application to H2+ 2pπu electronic state , 1980 .

[37]  R. Silbey,et al.  Energy transfer and spectral line shapes of impurities in crystals , 1975 .

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

[39]  P. Thaddeus,et al.  Rotational excitation of HCN by collisions , 1974 .

[40]  R. Bernstein,et al.  DISSOCIATION ENERGY AND VIBRATIONAL TERMS OF GROUND-STATE (X ¹$Sigma$/ sub g/$sup +$) HYDROGEN. , 1968 .

[41]  J. V. Vleck,et al.  Errata: Spin Waves , 1959 .

[42]  William A. Lester,et al.  Trajectory studies of O+H2 reactions on fitted abinitio surfaces. II. Singlet case , 1979 .

[43]  D. Herschbach,et al.  Diatomics-in-molecules approximation for Rydberg states of triatomic hydrogen , 1982 .

[44]  P. Bunker,et al.  An ab initio calculation of the potential surface and rotation—vibration energies of the silyl radical , 1984 .

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

[46]  J. Michael Finlan,et al.  New alternative to the Dunham potential for diatomic molecules , 1973 .

[47]  G. Das Extended Hartree—Fock Ground‐State Wavefunctions for the Lithium Molecule , 1967 .

[48]  R. Schinke,et al.  Theoretical investigation of rotational rainbow structures in X–Na2 collisions using CI potential surfaces. III. Rigid‐rotor X = Ne scattering , 1982 .

[49]  J. S. Winn A SYSTEMATIC LOOK AT WEAKLY BOUND DIATOMICS , 1981 .

[50]  D. Truhlar,et al.  Application of the finite‐difference boundary value method to the calculation of Born–Oppenheimer vibrational eigenenergies for the double‐minimum E,F1Σ+g state of the hydrogen molecule , 1976 .

[51]  S. Green Rotational excitation of symmetric top molecules by collisions with atoms: Close coupling, coupled states, and effective potential calculations for NH3–He , 1976 .

[52]  J. Connor Reactive molecular collision calculations , 1979 .

[53]  P. Burton,et al.  The vibration spectrum of H3+ and D3+. Three-dimensional basis selection and convergence of the low-lying vibrational Cl wavefunctions , 1984 .

[54]  K. Jordan,et al.  Theoretical study of the 2Σu+ and 2Σg+ states of Li2− and Na2− , 1984 .

[55]  M. Shapiro,et al.  Lineshape of rotationally predissociated Van Der Waals molecules: Predicted infrared spectrum of ArN2 , 1982 .

[56]  F. Mies Critical Examination of Vibrational Energy-Transfer Theory , 1965 .

[57]  P. Ashmore,et al.  Gas Kinetics and Energy Transfer , 1978 .

[58]  B. R. Johnson On hyperspherical coordinates and mapping the internal configurations of a three body system , 1980 .

[59]  James S. Marsh Contour plots using a moiré technique , 1980 .

[60]  Joseph T. Vanderslice,et al.  COMPARATIVE STUDY OF EMPIRICAL INTERNUCLEAR POTENTIAL FUNCTIONS , 1962 .

[61]  C. Gray On the theory of multipole interactions , 1968 .

[62]  S. Green Comment on determination of the interaction potential between Ar and HCl , 1974 .

[63]  C. Bender,et al.  Repulsive intermolecular potential between two H2 molecules , 1979 .

[64]  L. Wolniewicz,et al.  Variational calculation of the long-range interaction between two ground- state hydrogen atoms , 1974 .

[65]  J. Murrell,et al.  An analytical function for the potential energy surface of ozone , 1977 .

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

[67]  J. D. Swalen,et al.  Potential Function for the Inversion of Ammonia , 1962 .

[68]  G. A. Parker,et al.  Calculation of molecule-molecule intermolecular potentials using electron gas methods , 1975 .

[69]  D. Truhlar,et al.  Quantum Mechanics of the H+H2 Reaction: Exact Scattering Probabilities for Collinear Collisions , 1970 .

[70]  W. Kołos,et al.  Improved Theoretical Ground‐State Energy of the Hydrogen Molecule , 1968 .

[71]  Karen H. Haskell,et al.  An algorithm for linear least squares problems with equality and nonnegativity constraints , 1981, Math. Program..

[72]  G. D. Billing Semiclassical calculation of energy transfer in polyatomic molecules. VIII. Theory for atom + non-linear triatom , 1983 .

[73]  W. Lester,et al.  A new H3 potential energy surface and its implications for chemical reaction , 1974 .

[74]  D. Clary Ab initio computation of vibrational relaxation rate coefficients for the collisions of CO2 with helium and neon atoms , 1982 .

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

[76]  S. Green Collisional excitation of interstellar molecules: Water , 1980 .

[77]  W. J. Stevens,et al.  Study of the ground state potential curve and dipole moment of OH by the method of optimized valence configurations , 1974 .

[78]  O. Kafri Modified Morse function fitting procedure for diatomic potentials , 1979 .

[79]  J. Toennies,et al.  Quasi-classical calculations of elastic and rotationally and vibrationally inelastic differential cross sections for Li+ + H2 , 1976 .

[80]  G. Diercksen,et al.  A new rigid‐rotor H2–CO potential energy surface from accurate ab initio calculations and rotationally inelastic scattering data , 1984 .

[81]  Brian G. Wicke,et al.  Comparison of three numerical techniques for calculating eigenvalues of an unsymmetrical double minimum oscillator , 1976 .

[82]  V. M. Korwar,et al.  A new approximation method to obtain vibration eigenfunctions suitable for a new oscillator model , 1983 .

[83]  E. Clementi,et al.  Analytical potentials from ab initio computations for the interaction between biomolecules. IV. Water with glycine and serine zwitterions , 1978 .

[84]  R. Bernstein,et al.  The Simons-Parr-Finlan modified Dunham expansion: a generalized potential model for the analysis of differential elastic molecular beam scattering cross sections , 1974 .

[85]  Irene A. Stegun,et al.  Handbook of Mathematical Functions. , 1966 .

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

[87]  G. Theodorakopoulos,et al.  A non-van der Waals minimum of the He(1S) + H2(B 1Σu+) excited surface , 1983 .

[88]  Thom H. Dunning,et al.  A theoretical study of the potential energy surface for OH+H2 , 1980 .

[89]  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 .

[90]  A. Varandas,et al.  A simple semi-empirical approach to the intermolecular potential of van der Waals systems , 1982 .

[91]  Pavel Rosmus,et al.  PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first‐row and second‐row diatomic hydrides , 1975 .

[92]  A. D. McLean,et al.  Extended basis first‐order CI study of the 1A′, 3A″, 1A″, and B̃ 1A′ potential energy surfaces of the O(3P,1D)+H2(1Σg+) reaction , 1979 .

[93]  Evaluation of vibrational energies and functions of a diatomic molecule by using cubic splines , 1980 .

[94]  D. Thompson,et al.  Ground‐ and lower excited‐state discrete abinitio electronic potential‐energy surfaces for doublet HeH2+a) , 1979 .

[95]  Aron Kuppermann,et al.  A useful mapping of triatomic potential energy surfaces , 1975 .

[96]  G. Dewel,et al.  Dissipative structures and broken symmetry , 1981 .

[97]  K. Jordan Padé approximants: An alternative analytic representation of the potential curves for diatomic molecules , 1975 .

[98]  A. Bolotin,et al.  The generalized potential energy function for diatomic molecules , 1984 .

[99]  G. C. Berend,et al.  Vibrational relaxation of HF and DF , 1973 .

[100]  M. Faubel,et al.  The He–O2 anisotropic van der Waals potential from the interplay of theory and scattering experiments , 1983 .

[101]  Interaction of methane and methanol with water , 1983 .

[102]  Bowen Liu Classical barrier height for H+H2→H2+H , 1984 .

[103]  S. Sato,et al.  On a New Method of Drawing the Potential Energy Surface , 1955 .

[104]  R. Conn,et al.  Interaction potentials for He–HF and Ar–HF using the Gordon–Kim method , 1976 .

[105]  G. Schatz,et al.  An abinitio calculation of the rate constant for the OH+H2→H2O+H reaction , 1980 .

[106]  M. Jungen,et al.  Potential surfaces for the Rydberg states of H3 , 1982 .

[107]  J. Cohen,et al.  Chemiionization of the hydrogen molecule by He(2 3S) and He(2 1S) atoms: potential surfaces, autoionization widths, and cross sections , 1977 .

[108]  D. Truhlar,et al.  Exact and Approximate Quantum Mechanical Reaction Probabilities and Rate Constants for the Collinear H + H2 Reaction , 1972 .

[109]  H. Schaefer,et al.  Ne--H--H potential energy surface including electron correlation , 1975 .

[110]  António J. C. Varandas,et al.  Analytical potentials for triatomic molecules , 1982 .

[111]  D. Silver,et al.  Reaction paths on the H4 potential energy surface , 1973 .

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

[113]  W. Kołos,et al.  Theoretical Investigation of the Lowest Double‐Minimum State E, F 1Σg+ of the Hydrogen Molecule , 1969 .

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

[115]  Lawrence J. Dunne,et al.  Quasi-classical kinetics on the ground-state potential-energy surface of CH2 , 1983 .

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

[117]  P. McGuire Coupled states approximation study of inelastic H+–H2 collisions at 3.7 eV , 1976 .

[118]  C. Bender,et al.  Linear Symmetric H4 , 1972 .

[119]  G. A. Parker,et al.  Intermolecular potential surfaces from electron gas methods. I. Angle and distance dependence of the He–CO2 and Ar–CO2 interactions , 1976 .

[120]  D. Flower,et al.  AB initio calculations of the OHH2 potential energy surface , 1981 .

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

[122]  Richard J. Williams,et al.  Accurate ab initio potential curves using bond functions , 1983 .

[123]  P. C. Hariharan,et al.  Potential energy curve of 1Σ+ Li+/He , 1976 .

[124]  F. Huisken,et al.  State resolved rotational excitation in HD+D2 collisions. II. Angular dependence of 0→2 transitions , 1981 .

[125]  R. Ahlrichs,et al.  The HCl–HCl interaction: From quantum mechanical calculations to properties of the liquid , 1983 .

[126]  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 .

[127]  R. Watts,et al.  The helium-hydrogen fluoride potential surface , 1981 .

[128]  G. A. Parker,et al.  Intermolecular potential energy surfaces from electron gas methods. III. Angle, distance, and vibrational dependence of the Ar–CO interaction , 1978 .

[129]  L. Raff,et al.  Theoretical investigations of rotationally inelastic collisions in the CO2+He system using abinitio, electron‐gas, and ‘‘experimental’’ potential‐energy surfaces , 1980 .

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

[131]  Cianfranco La Manna Intermolecular potential of the acetonitrile dimer obtained from ab initio calculations , 1983 .

[132]  Sally Chapman,et al.  Rotational excitation of linear molecules by collisions with atoms: Comparison of classical and quantum methods , 1977 .

[133]  Henry F. Schaefer,et al.  Potential energy surface for the Li+HF. -->. LiF+H reaction , 1980 .

[134]  S. Green,et al.  Electron-gas He-sio potential hypersurface for vibrational- rotational excitations through collisions , 1981 .

[135]  V. Staemmler Ab initio calculation of the potential energy surface of the system Li+/CO , 1975 .

[136]  A. Avoird,et al.  Multipole moments, polarizabilities and anisotropic long range interaction coefficients for N2 , 1980 .

[137]  S. Carter,et al.  Analytical ab initio potential-energy surfaces for the ground and the first singlet excited states of HeH2 , 1984 .

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

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

[140]  G. Simons Expansion variables for general quartic force fields of triatomic molecules , 1974 .

[141]  R. Levine,et al.  Empirical triatomic potential energy surfaces defined over orthogonal bond order coordinates , 1979 .

[142]  I. Noorbatcha,et al.  Vibrational threshold equal to the barrier height for an endothermic reaction: Li+FH→LiF+H on an ab initio potential‐energy surface , 1982 .

[143]  P. Habitz,et al.  The anisotropic van der waals potential for He-N2 , 1982 .

[144]  W. Lester,et al.  Extension of a HeH2 potential energy surface , 1977 .

[145]  A note on the criteria for fitting functions to measured points , 1981 .

[146]  W. A. Lester,et al.  Proton-H2 scattering on an ab initio CI potential energy surface. I. Vibrational excitation at 10 eV , 1980 .

[147]  R. Berns,et al.  Comparison of electron gas and abinitio potentials for the N2–N2 interactions. Application in the second virial coefficient , 1982 .

[148]  W. Lester,et al.  Interaction Potential between Li and HF , 1965 .

[149]  Carl de Boor,et al.  A Practical Guide to Splines , 1978, Applied Mathematical Sciences.

[150]  D. Flower,et al.  Rotational excitation of OH by H2 at thermal energies , 1981 .

[151]  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 .

[152]  M. Karplus,et al.  Potential Energy Surface for H3 , 1964 .

[153]  A. Thakkar A new generalized expansion for the potential energy curves of diatomic molecules , 1975 .

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

[155]  An intermolecular potential function for the methanol dimer from ab initio calculations , 1979 .

[156]  C. Bender,et al.  Interaction potential between two rigid HF molecules , 1974 .

[157]  Ad van der Avoird,et al.  N2–N2 interaction potential from ab initio calculations, with application to the structure of (N2)2 , 1980 .

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

[159]  A. A. Wu Generalized diatomics-in-molecules theory: III. An accurate fit to the three-dimensional ab initio H3 potential surface , 1981 .

[160]  J. Launay,et al.  An ab initio potential energy surface for the study of COH2 collision at thermal energies , 1979 .

[161]  G. D. Billing,et al.  Semiclassical calculation of vibrational relaxation of CO colliding with 4He and 3He , 1982 .

[162]  J. Tennyson,et al.  An SCF potential energy surface for lithium cyanide , 1982 .

[163]  F. T. Wall,et al.  General Potential‐Energy Function for Exchange Reactions , 1962 .

[164]  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 .

[165]  Michel Dupuis,et al.  Theoretical three-dimensional potential-energy surface for the reaction of Be with HF , 1983 .

[166]  George C. Schatz,et al.  The evaluation of fitting functions for the representation of an O( 3P)+H2 potential energy surface. I , 1981 .

[167]  Michael J. Berry,et al.  A new empirical potential hypersurface for bimolecular reaction systems , 1977 .

[168]  James S. Wright,et al.  RMCS–CI potential surface for H2O→OH+H , 1980 .

[169]  D. Marquardt An Algorithm for Least-Squares Estimation of Nonlinear Parameters , 1963 .

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

[171]  A. Varandas A LEPS potential for H3 from force field data , 1979 .

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

[173]  P. Wormer,et al.  Interaction potential for He-H2 in the region of the Van der Waals minimum , 1975 .

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

[175]  P. Kuntz Use of the method of diatomics-in-molecules in fitting ab initio potential surfaces:the system HeH + 2 , 1972 .

[176]  N. Sathyamurthy,et al.  The challenge of fitting ab initio surfaces.I. Rigid-rotor CO2H2 potential , 1982 .

[177]  Giacinto Scoles,et al.  Intermolecular forces in simple systems , 1977 .

[178]  J. Muckerman,et al.  Charge exchange and chemical reaction in the H2++H2 system. I. Characterization of the potential energy surfaces and nonadiabatic regions , 1978 .

[179]  John W. Hepburn,et al.  A simple but reliable method for the prediction of intermolecular potentials , 1975 .

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

[181]  I. R. Mcdonald,et al.  An intermolecular force model for (HF)2 , 1978 .

[182]  A. P. Hickman,et al.  Penning ionization of H2 by He(2 3S): Quantum mechanical scattering calculations within the rigid‐rotor approximation , 1977 .

[183]  W. Lester,et al.  Theoretical study of inelastic scattering of H2 by Li+ on SCF and CI potential energy surfaces , 1975 .

[184]  M. Alexander,et al.  Fitting an ab initio HF–HF potential surface , 1976 .

[185]  D. Flower,et al.  Theoretical study of the anisotropy of the CO + H2 potential energy surface in the non-reactive region , 1978 .

[186]  R. Bartlett,et al.  The quartic force field of H2O determined by many‐body methods that include quadruple excitation effects , 1979 .

[187]  A. Varandas,et al.  Choosing points in potential energy surfaces for fitting polynomial functions: application of permutational symmetry , 1981 .

[188]  John Bentley,et al.  Potential energy surfaces for excited neon atoms interacting with water molecules , 1980 .

[189]  W. T. Zemke,et al.  Hartree—Fock potential energy curves, spectroscopic constants, and 1‐electron properties for the lowest 2Σg+ and 2Πu states of Li2+ , 1973 .

[190]  J. Steinfeld,et al.  Temperature dependence of HF vibrational relaxation , 1978 .

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

[192]  A. C. Wahl,et al.  Classical inelastic scattering in Li+H2: A comparison of different potential energy surfaces , 1978 .

[193]  E. Clementi,et al.  Study of the structure of molecular complexes. XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential , 1976 .

[194]  W. L. Jorgensen Basis set dependence of the structure and properties of liquid hydrogen fluoride , 1979 .

[195]  D. Herschbach,et al.  Electronic structure of Rydberg states of triatomic hydrogen, neon hydride, hydrogen fluoride (H2F), H3O, NH4 and CH5 molecules , 1982 .

[196]  M. D. Gordon,et al.  HELIUM-ATOM--HYDROGEN-MOLECULE POTENTIAL SURFACE EMPLOYING THE LCAO--MO-- SCF AND CI METHODS. , 1970 .

[197]  E. Garcia,et al.  A fit of the potential energy surface of the LiHF system , 1984 .

[198]  J. Pople,et al.  Derivative studies in configuration–interaction theory , 1980 .

[199]  L. Thomas Classical trajectory study of differential cross sections for Li+–CO and N2 inelastic collisions , 1977 .

[200]  R. Gordon,et al.  Theory for the Forces between Closed‐Shell Atoms and Molecules , 1972 .

[201]  C. L. Beckel,et al.  Rational fraction representation of diatomic vibrational potentials. Application of H2+ ground state , 1980 .

[202]  S. Green Comment of fitting ab initio intermolecular potentials for scattering calculations , 1977 .

[203]  D. Truhlar,et al.  Monte Carlo trajectory study of Ar+H2 collisions. I. Potential energy surface and cross sections for dissociation, recombination, and inelastic scattering , 1976 .

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

[205]  J. Tennyson,et al.  ON THE ISOTROPIC AND LEADING ANISOTROPIC TERMS OF THE H-H2 POTENTIAL-ENERGY SURFACE , 1981 .

[206]  L. Raff,et al.  Effects of surface topography upon reaction dynamics: the Ne + H+2 (ν = 0,1,2) → NeH+ +H reaction☆ , 1980 .

[207]  L. Raff,et al.  Inelastic scattering calculations in polyatomic systems using an ab initio intermolecular potential energy surface: The , 1977 .

[208]  W. Lester,et al.  Coupled‐channel study of rotational excitation of a rigid asymmetric top by atom impact: (H2CO,He) at interstellar temperatures , 1976 .

[209]  G. D. Carney,et al.  H3 +: Abinitio calculation of the vibration spectrum , 1976 .

[210]  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 .

[211]  J. Paldus,et al.  Multidimensional interpolation by polynomial roots , 1979 .

[212]  R. L. Roy,et al.  Intermolecular potentials and isotope effects for molecular hydrogen–inert gas complexes , 1975 .

[213]  Peter J. Knowles,et al.  A potential energy surface for the ground state of CH2 , 1983 .

[214]  F. Gianturco,et al.  Proton—molecule collisional interactions. I. The H+CO(1Σ) potential energy surface , 1980 .

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

[216]  N. Winter,et al.  Ab initio and Gordon–Kim intermolecular potentials for two nitrogen molecules , 1980 .

[217]  J. Peek Eigenparameters for the 1sσg and 2pσu Orbitals of H2 , 1965 .

[218]  D. Silver Rotationally inelastic collisions of LiH with He. I. Ab initio potential energy surface , 1980 .

[219]  J. Whitehead,et al.  Uni- and bimodal product energy distributions for the reactions H + Cl2 (υ = 1) and D + Cl2 (υ = 1) , 1979 .

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

[221]  D. D. Fitts Statistical Mechanics: A Study of Intermolecular Forces , 1966 .

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

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

[224]  W. Lester,et al.  Effect of electron correlation on the H2CO‐He interaction potential , 1975 .

[225]  D. Secrest,et al.  Rotation‐vibration excitation using the infinite order sudden approximation for rotational transitions: Li+–N2 , 1983 .

[226]  M. Hemert Potential energy surface for the study of inelastic collisions between nonrigid CO and H2 , 1983 .

[227]  J. P. Braga,et al.  Complete Cl calculations on the ground state of HeH , 1984 .

[228]  D. G. Watson,et al.  Direct vs complex reaction dynamics for F+OH→HF+O , 1981 .

[229]  K. Tang,et al.  Erratum: A simple theoretical model for the van der Waals potential at intermediate distances. I. Spherically symmetric potentials , 1977 .

[230]  S. Peyerimhoff,et al.  An SCF and MRD-CI study of the ground and excited states of the He + H2 system. I. Calculated potential surfaces , 1978 .

[231]  L. L. Poulsen An analytical representation of the H2 + CO potential , 1982 .

[232]  M. Kendall,et al.  The advanced theory of statistics , 1945 .

[233]  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 .

[234]  P. C. Hariharan,et al.  Refined abinitio calculation of the potential energy surface of the He–H2 interaction with special emphasis to the region of the van der Waals minimum , 1980 .

[235]  J. W. Gorman,et al.  Fitting Equations to Data. , 1973 .

[236]  Samuel D. Conte,et al.  Elementary Numerical Analysis , 1980 .

[237]  G. Gallup The intermolecular potential and its angular dependence for two H2 molecules , 1977 .

[238]  W. Jost Kinetics of gas reactions , 1974 .

[239]  A. P. Hickman,et al.  Feshbach projection operator calculation of the potential energy surfaces and autoionization lifetimes for He(2 3S) –H and He(2 3S) –H2 , 1977 .

[240]  W. A. Lester,et al.  A Hartree–Fock interaction potential between a rigid asymmetric top and a spherical atom: (H2CO,He) , 1975 .

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

[242]  William L. Hase,et al.  An analytic function describing the H+C2H4?C2H5 potential energy surface , 1978 .

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

[244]  J. Huffaker Diatomic molecules as perturbed Morse oscillators. VI. High‐precision eigenfunctions. , 1981 .

[245]  H. Rabitz,et al.  Low‐temperature rotational relaxation in gaseous H2 and D2 , 1977 .

[246]  D. D. Konowalow,et al.  Ab initio calculations of the electronic structure and the vibrational spectra of the X 2Σ+g, 2Σ+u, A 2Πu and 2Πg states of Li+2 , 1979 .

[247]  W. Liu,et al.  Effect of asymmetric isotopic substitution on atom–diatom potentials , 1978 .

[248]  P. Thaddeus,et al.  Rotational excitation of CO by collisions with He, H, and H2 under conditions in interstellar clouds , 1976 .

[249]  P. R. Bevington,et al.  Data Reduction and Error Analysis for the Physical Sciences , 1969 .

[250]  R. Engelke Diatomic‐molecule vibrational potentials. II. New representationsa) , 1979 .

[251]  H. Rabitz,et al.  Stochastic theory for molecular collisions: Application to the CO–He system , 1979 .

[252]  R. T. Poe,et al.  Rotational and vibrational transitions for Li + H2 collisions , 1977 .

[253]  Sangyoub Lee,et al.  Study of the Ar–N2 interaction. II. Modification of the electron gas model potential at intermediate and large distances , 1979 .

[254]  J. Murrell,et al.  Ground-state diatomic potentials , 1983 .

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

[256]  R. Blint,et al.  The potential energy surface of the HO2 molecular system , 1979 .

[257]  H. Schaefer,et al.  Interatomic correlation energy and the van der Waals attraction between two helium atoms , 1971 .

[258]  D. Poppe,et al.  Inelastic collisions of Li+ with N2-molecules: A comparison of experimental results with trajectory studies , 1978 .

[259]  A. C. Wahl,et al.  Calculated long‐range interactions and low energy scattering of Ar–H , 1974 .

[260]  W. Meyer,et al.  Theoretical studies of H2–H2 collisions. I. Elastic scattering of ground state para‐ and ortho‐H2 in the rigid rotor approximation , 1979 .

[261]  P. McGuire,et al.  Theoretical investigation of rotational rainbow structures in X–Na2 collisions using CI potential surfaces. I. Rigid‐rotor X = He scattering and comparison with state‐to‐state experiments , 1981 .

[262]  G. Schatz,et al.  A comparative study of the reaction dynamics of several potential energy surfaces of O(3P)+H2→OH+H. I , 1981 .

[263]  G. Schatz,et al.  An analytical fit to an accurate ab initio (1A1) potential surface of H2O , 1981 .

[264]  G. Simons,et al.  Force field description of the bending motion of triatomic molecules , 1975 .

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

[266]  G. Scoles Two-Body, Spherical, Atom-Atom, and Atom-Molecule Interaction Energies , 1980 .

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

[268]  George C. Schatz,et al.  A quasi-classical trajectory study of product vibrational distributions in the OH + H2 → H2O + H reaction , 1980 .

[269]  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 .

[270]  P. Bagus,et al.  Ab initio force constants for the HCN molecule: SCF and CI results , 1975 .

[271]  G. Gallup Electron tunneling, charge transfer, and the intermolecular forces between two H2 molecules , 1977 .

[272]  R. Nesbet,et al.  Electronic Structure of C2 , 1966 .

[273]  Juergen Hinze,et al.  LiH Potential Curves and Wavefunctions for X 1Σ+, A 1Σ+, B 1Π, 3Σ+, and 3Π , 1972 .

[274]  Y. Kim Study of the Ar–N2 interaction. I. Electron gas model (Gordon–Kim model) potential calculation , 1978 .

[275]  W. Lester,et al.  Erratum: Trajectory study of O+H2 reactions on fitted abinitio surfaces. I. Triplet case [J. Chem. Phys. 70, 4893 (1979)] , 1980 .

[276]  R. Conn,et al.  Analytic fits to several atom–diatom ab initio potential hypersurfaces , 1978 .

[277]  D. Clary,et al.  Semiclassical calculation of energy transfer in polyatomic molecules. IX. Cross sections for M + CO2 (000) → M + CO2(nml) (M = He and Ar) , 1983 .

[278]  S. Terreni,et al.  Representation of potential energy curves for diatomic molecules , 1980 .

[279]  Y. P. Varshni Comparative Study of Potential Energy Functions for Diatomic Molecules , 1957 .

[280]  C. W. Eaker,et al.  Optimization of diatomic state mixing in diatomics‐in‐molecules theory: The CHn potential‐energy surfaces , 1976 .

[281]  W. Kutzelnigg,et al.  Interaction potential for He/H2 including the region of the van der waals minimum , 1973 .

[282]  S. Green Rotational excitation in H2-H2 collisions - Close-coupling calculations , 1975 .

[283]  Electronic properties of alkali trimers , 1983 .

[284]  D. Secrest,et al.  On quantal bound state solutions and potential energy surface fitting. A comparison of the finite element, Numerov-Cooley and finite difference methods , 1980 .

[285]  L. Raff,et al.  Theoretical investigations of elementary processes in the chemical vapor deposition of silicon from silane. Unimolecular decomposition of SiH4 , 1984 .

[286]  On the fitting of analytical potential energy surfaces by constrained optimization , 1976 .

[287]  R. Schinke,et al.  Theoretical investigation of rotational rainbows in K + N2 and K + CO collisions , 1983 .

[288]  R. Porter,et al.  Modified Semiempirical Approach to the H3 Potential‐Energy Surface , 1967 .

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

[290]  B. P. Boffardi,et al.  Classical trajectory studies of long‐lived collision complexes. I. Reaction of K atoms with NaCl molecules , 1973 .

[291]  J. Tennyson,et al.  Ab initio SCF calculations on the potential energy surface of potassium cyanide (KCN) , 1981 .

[292]  N. Sathyamurthy,et al.  The challenge of fitting AB initio surfaces. A test of the utility of akima's bivariate interpolation method to dynamical studies , 1982 .

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

[294]  F. Pirani,et al.  An accurate Ne—Ar interatomic potential , 1982 .

[295]  A. Stone,et al.  Evaluation of anisotropic model intermolecular pair potentials using an ab initio SCF-CI surface , 1980 .

[296]  G. Diercksen,et al.  Rotational excitation of CO by He impact , 1980 .