Wavepacket quantum dynamics
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[1] P. Dirac. Principles of Quantum Mechanics , 1982 .
[2] A. R. Edmonds. Angular Momentum in Quantum Mechanics , 1957 .
[3] R. Rubin,et al. Quantum‐Mechanical Calculation of the Probability of an Exchange Reaction for Constrained Linear Encounters , 1959 .
[4] R. Wyatt,et al. Quantum Dynamics of the Collinear (H, H2) Reaction , 1969 .
[5] W. Miller. Coupled Equations and the Minimum Principle for Collisions of an Atom and a Diatomic Molecule, Including Rearrangements , 1969 .
[6] R. Wyatt,et al. Dynamics of the Collinear H+H2 Reaction. I. Probability Density and Flux , 1971 .
[7] M. Karplus,et al. Theoretical Studies of H + H2 Rotationally Inelastic Scattering , 1972 .
[8] M. Karplus,et al. Theoretical studies of H+H2 reactive scattering , 1974 .
[9] T. Kamal,et al. Quantum mechanical investigations of the collinear collisions F + H2 and F + D2 using the wavepacket approach , 1975 .
[10] L. Raff,et al. Comparison of quantum mechanical and quasiclassical scattering as a function of surface topology , 1976 .
[11] G. Schatz,et al. Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. II. Accurate cross sections for H+H2 , 1976 .
[12] G. Schatz,et al. Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. I. Theory , 1976 .
[13] E. Heller,et al. Time dependent formulation of polyatomic photofragmentation: Application to H3+ , 1978 .
[14] E. Heller. Quantum corrections to classical photodissociation models , 1978 .
[15] E. Heller. Photofragmentation of symmetric triatomic molecules: Time dependent picture , 1978 .
[16] J. W. Humberston. Classical mechanics , 1980, Nature.
[17] E. Heller. The semiclassical way to molecular spectroscopy , 1981 .
[18] M. Shapiro,et al. Photofragmentation of triatomic molecules. Theory of angular and state distribution of product fragments , 1981 .
[19] L. Raff,et al. Calculation of reaction probabilities and rate coefficients for collinear three‐body exchange reactions using time‐dependent wave packet methods , 1981 .
[20] M. Feit,et al. Solution of the Schrödinger equation by a spectral method , 1982 .
[21] E. Heller,et al. Exact time‐dependent wave packet propagation: Application to the photodissociation of methyl iodide , 1982 .
[22] M. Feit,et al. Solution of the Schrödinger equation by a spectral method II: Vibrational energy levels of triatomic molecules , 1983 .
[23] R. Kosloff,et al. A fourier method solution for the time dependent Schrödinger equation as a tool in molecular dynamics , 1983 .
[24] C. Leforestier. Competition between dissociation and exchange processes in a collinear A + BC collision. I. Exact quantum results☆ , 1984 .
[25] J. R. Esmond,et al. High resolution absorption cross-section measurements of ozone at 195 K in the wavelength region 240–350 nm , 1984 .
[26] H. Tal-Ezer,et al. An accurate and efficient scheme for propagating the time dependent Schrödinger equation , 1984 .
[27] J. Nee,et al. Photoabsorption cross section of HF at 107-145 nm , 1985 .
[28] R. Kosloff,et al. Absorbing boundaries for wave propagation problems , 1986 .
[29] Zhang,et al. Wave-packet solution to the time-dependent arrangement-channel quantum-mechanics equations. , 1986, Physical review. A, General physics.
[30] D. Kouri,et al. Close coupling‐wave packet formalism for gas phase nonreactive atom–diatom collisions , 1987 .
[31] R. Kosloff. Time-dependent quantum-mechanical methods for molecular dynamics , 1988 .
[32] R. Dixon,et al. Time-dependent quantum dynamics of molecular photofragmentation processes , 1990 .
[33] D. Neuhauser. Bound state eigenfunctions from wave packets: Time→energy resolution , 1990 .
[34] D. Neuhauser,et al. A time‐dependent wave packet approach to atom–diatom reactive collision probabilities: Theory and application to the H+H2 (J=0) system , 1990 .
[35] D. Neuhauser. State‐to‐state reactive scattering amplitudes from single‐arrangement propagation with absorbing potentials , 1990 .
[36] G. G. Balint-Kurti,et al. Reflection and transmission of waves by a complex potential—a semiclassical Jeffreys–Wentzel–Kramers–Brillouin treatment , 1992 .
[37] G. G. Balint-Kurti,et al. Parametrization of complex absorbing potentials for time-dependent quantum dynamics , 1992 .
[38] S. Gray. Wave packet dynamics of resonance decay: An iterative equation approach with application to HCO→H+CO , 1992 .
[39] R. Dixon,et al. Grid methods for solving the Schrödinger equation and time dependent quantum dynamics of molecular photofragmentation and reactive scattering processes , 1992 .
[40] D. Neuhauser. Reactive scattering with absorbing potentials in general coordinate systems , 1992 .
[41] D. Hoffman,et al. Time-to-energy transform of wavepackets using absorbing potentials. Time-independent wavepacket-Schrödinger and wavepacket-Lippmann—Schwinger equations , 1993 .
[42] Wei Zhu,et al. A general time-to-energy transform of wavepackets. Time-independent wavepacket-Schrödinger and wavepacket-Lippmann—Schwinger equations , 1993 .
[43] A. Kummel,et al. State-resolved photodissociation of nitrous oxide , 1993 .
[44] Hoffman,et al. Time-dependent wave-packet forms of Schrödinger and Lippmann-Schwinger equations. , 1994, Physical review letters.
[45] S. Gray,et al. Classical Hamiltonian structures in wave packet dynamics , 1994 .
[46] Wei Zhu,et al. Variational principles for the time‐independent wave‐packet‐Schrödinger and wave‐packet‐Lippmann–Schwinger equations , 1994 .
[47] Gillian C. Lynch,et al. Ab Initio chemical kinetics: Converged quantal reaction rate constants for the D + H2 system , 1994 .
[48] Wei Zhu,et al. Further analysis of solutions to the time-independent wave packet equations for quantum dynamics: General initial wave packets , 1994 .
[49] B. Jackson. Time-dependent wave packet approach to quantum reactive scattering. , 1995, Annual review of physical chemistry.
[50] J. Light,et al. Artificial boundary inhomogeneity method for quantum scattering solutions in an Lt2 basis , 1995 .
[51] D. Kouri,et al. General Derivation of the Time-Independent Wavepacket Schrödinger and Lippmann-Schwinger Equations , 1995 .
[52] V. Mandelshtam,et al. Spectral projection approach to the quantum scattering calculations , 1995 .
[53] V. Mandelshtam,et al. A simple recursion polynomial expansion of the Green’s function with absorbing boundary conditions. Application to the reactive scattering , 1995 .
[54] D. Manolopoulos,et al. Symplectic integrators tailored to the time‐dependent Schrödinger equation , 1996 .
[55] Hua Guo,et al. EXTRACTION OF RESONANCES VIA WAVE PACKET PROPAGATION IN CHEBYSHEV ORDER DOMAIN : COLLINEAR H + H2 SCATTERING , 1996 .
[56] J. Zhang,et al. An experimental study of HF photodissociation: Spin–orbit branching ratio and infrared alignment , 1996 .
[57] R. Wyatt,et al. Dynamics of molecules and chemical reactions , 1996 .
[58] Hua Guo,et al. Evolution of quantum system in order domain of Chebyshev operator , 1996 .
[59] D. Neuhauser,et al. PERFORMANCE OF A TIME-INDEPENDENT SCATTERING WAVE PACKET TECHNIQUE USING REAL OPERATORS AND WAVE FUNCTIONS , 1996 .
[60] Youhong Huang,et al. Further analysis of solutions to the time‐independent wave packet equations of quantum dynamics. II. Scattering as a continuous function of energy using finite, discrete approximate Hamiltonians , 1996 .
[61] D. Kouri,et al. State-to-state time-dependent wavepacket approach to reactivescattering: State-resolved cross-sections forD+H2(v=1, j=1,m)→H+DH(v,j) , 1997 .
[62] E. Baerends,et al. Six-dimensional quantum dynamics of dissociative chemisorption of (v=0, j=0) H2 on Cu(100). , 1997 .
[63] D. Hoffman,et al. A time-independent wavepacket approach to the ( t, t')-method for treating time-dependent Hamiltonian systems , 1997 .
[64] S. Gray,et al. Flux analysis for calculating reaction probabilities with real wave packets , 1998 .
[65] S. Gray,et al. Quantum dynamics with real wave packets, including application to three-dimensional (J=0) D + H2 → HD + H reactive scattering , 1998 .
[66] G. Schatz,et al. Helicity decoupled quantum dynamics and capture model cross sections and rate constants for O(1D) + H2 → OH + H , 1999 .
[67] T. Seideman,et al. Quantum mechanical study of photodissociation of oriented ClNO(S1) , 1999 .
[68] Alex Brown,et al. Spin–orbit branching in the photodissociation of HF and DF. I. A time-dependent wave packet study for excitation from v=0 , 2000 .
[69] T. Martínez,et al. Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics , 2000 .
[70] Alex Brown,et al. Spin–orbit branching in the photodissociation of HF and DF. II. A time-dependent wave packet study of vibrationally mediated photodissociation , 2000 .
[71] J. M. Teule,et al. State-to-state photodynamics of nitrous oxide and the effect of long-range interaction on the alignment of O(1D2) , 2000 .
[72] G. Schatz,et al. Probing the effect of the H2 rotational state in O(1D)+H2→OH+H: Theoretical dynamics including nonadiabatic effects and a crossed molecular beam study , 2000 .
[73] S. Althorpe. Quantum wavepacket method for state-to-state reactive cross sections , 2001 .
[74] Alex Brown,et al. Photodissociation of HOBr. Part II. Calculation of photodissociation cross-sections and photofragment quantum state distributions for the first two UV absorption bands , 2001 .
[75] S. Gray,et al. Quantum mechanical calculation of reaction probabilities and branching ratios for the O( D)+HD OH(OD)+D(H) reaction on the X A' and 1 A" adiabatic potential energy surfaces. , 2001 .
[76] O. Vasyutinskii,et al. Vector correlations and alignment parameters in the photodissociation of HF and DF , 2002 .
[77] S. Gray,et al. Sinc wave packets: New form of wave packet for time-dependent quantum mechanical reactive scattering calculations , 2003 .
[78] G. Worth,et al. Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method , 2003 .
[79] O. Vasyutinskii,et al. Spin-Polarized Hydrogen Atoms from Molecular Photodissociation , 2003, Science.
[80] G. G. Balint-Kurti. Wavepacket Theory of Photodissociation and Reactive Scattering , 2004 .
[81] S. Althorpe. The plane wave packet approach to quantum scattering theory , 2004 .
[82] O. Vasyutinskii,et al. Photofragment angular momentum distribution beyond the axial recoil approximation: the role of molecular axis rotation. , 2005 .
[83] Alex Brown,et al. Ab initio potential energy surfaces, total absorption cross sections, and product quantum state distributions for the low-lying electronic states of N2O , 2005 .
[84] Alex Brown. Photodissociation of HI and DI: polarization of atomic photofragments. , 2004, The Journal of chemical physics.
[85] G. G. Balint-Kurti,et al. Theory of the photodissociation of ozone in the Hartley continuum: potential energy surfaces, conical intersections, and photodissociation dynamics. , 2005, The Journal of chemical physics.
[86] Hua Guo,et al. Quantum statistical and wave packet studies of insertion reactions of S(1D) with H2, HD, and D2. , 2005, The Journal of chemical physics.
[87] R. Schinke,et al. The photodissociation of ozone in the Hartley band: a theoretical analysis. , 2005, The Journal of chemical physics.
[88] Sean C. Smith,et al. State-to-state reactive differential cross sections for the H+H2-->H2+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE. , 2006, The Journal of chemical physics.
[89] V. Batista,et al. Matching-pursuit/split-operator-Fourier-transform simulations of excited-state nonadiabatic quantum dynamics in pyrazine. , 2006, The Journal of chemical physics.
[90] Keli Han,et al. The time-dependent quantum wave packet approach to the electronically nonadiabatic processes in chemical reactions , 2006 .
[91] R. Schinke,et al. Comment on "Theory of the photodissociation of ozone in the Hartley continuum: potential energy surfaces, conical intersections, and photodissociation dynamics" [J. Chem. Phys. 123, 014306 (2005)]. , 2007, The Journal of chemical physics.
[92] Stephen K. Gray,et al. DIFFREALWAVE: A parallel real wavepacket code for the quantum mechanical calculation of reactive state-to-state differential cross sections in atom plus diatom collisions , 2008, Comput. Phys. Commun..
[93] G. G. Balint-Kurti. Time-dependent and time-independent wavepacket approaches to reactive scattering and photodissociation dynamics , 2008 .
[94] S. Iyengar,et al. Hydrogen tunneling in an enzyme active site: a quantum wavepacket dynamical perspective. , 2008, The journal of physical chemistry. B.
[95] S. Iyengar. Computing vibrational properties in hydrogen‐bonded systems using quantum wavepacket ab initio molecular dynamics , 2009 .
[96] B. A. Lindquist,et al. Photodynamics in complex environments: ab initio multiple spawning quantum mechanical/molecular mechanical dynamics. , 2009, The journal of physical chemistry. B.
[97] Keli Han,et al. Nonadiabatic effects in the H + H2 exchange reaction: accurate quantum dynamics calculations at a state-to-state level. , 2009, The Journal of chemical physics.
[98] J. Brédas,et al. Quantum Dynamics of the Excited State Intramolecular Proton Transfer in 2-(2'-Hydroxyphenyl)-Benzothiazole , 2009 .
[99] O. Vasyutinskii,et al. Vector correlation analysis for inelastic and reactive collisions between partners possessing spin and orbital angular momentum. , 2009, The journal of physical chemistry. A.
[100] Sean C. Smith,et al. The dynamics of the H(+) + D(2) reaction: a comparison of quantum mechanical wavepacket, quasi-classical and statistical-quasi-classical results. , 2010, Physical chemistry chemical physics : PCCP.