Unified semiclassical perturbation and infinite order sudden approximation, with application to the reaction path Hamiltonian model
Journal Article
·
· J. Chem. Phys.; (United States)
It is shown how two popular approximate dynamical models: the semiclassical perturbation (SCP) approximation and the infinite order sudden (IOS) approximation: can be combined in a consistent way that includes the correct features of both. Application of this unified SCP--IOS approximation to the reaction path Hamiltonian model of Miller, Handy, and Adam (J. Chem. Phys. 72, 99 (1980)) leads to extremely simple, explicit formulas for the reactive S matrix, product state distrubutions, etc., which can be readily applied to polyatomic systems. Initial numerical tests on a simple model problem indicate that the model is of useful accuracy.
- Research Organization:
- Department of Chemistry and Materials and Molecular Research Division of the Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
- OSTI ID:
- 6183244
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 75:5; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
Similar Records
Applications of a simple dynamical model to the reaction-path Hamiltonian: tunneling corrections to rate constants, product-state distributions, line widths of local-mode overtones, and mode specificity in unimolecular decomposition
Applications of a simple dynamical model to the reaction path Hamiltonian: tunneling corrections to rate constants, product state distributions, line widths of local mode overtones, and mode specificity in unimolecular decomposition
Semiclassical multichannel branching model for describing state-specific unimolecular decomposition and other dynamical processes in polyatomic molecular systems
Conference
·
Mon Jun 01 00:00:00 EDT 1981
·
OSTI ID:6087959
Applications of a simple dynamical model to the reaction path Hamiltonian: tunneling corrections to rate constants, product state distributions, line widths of local mode overtones, and mode specificity in unimolecular decomposition
Conference
·
Thu Jun 10 00:00:00 EDT 1982
· J. Phys. Chem.; (United States)
·
OSTI ID:6525254
Semiclassical multichannel branching model for describing state-specific unimolecular decomposition and other dynamical processes in polyatomic molecular systems
Journal Article
·
Sun Feb 28 23:00:00 EST 1982
· J. Chem. Phys.; (United States)
·
OSTI ID:5565694
Related Subjects
640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
CHEMICAL REACTION KINETICS
COLLISIONS
ENERGY LEVELS
HAMILTONIANS
INELASTIC SCATTERING
KINETICS
MATHEMATICAL OPERATORS
MATRICES
MOLECULE COLLISIONS
MOLECULES
PERTURBATION THEORY
POLYATOMIC MOLECULES
QUANTUM OPERATORS
REACTION KINETICS
S MATRIX
SCATTERING
SEMICLASSICAL APPROXIMATION
SUDDEN APPROXIMATION
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
CHEMICAL REACTION KINETICS
COLLISIONS
ENERGY LEVELS
HAMILTONIANS
INELASTIC SCATTERING
KINETICS
MATHEMATICAL OPERATORS
MATRICES
MOLECULE COLLISIONS
MOLECULES
PERTURBATION THEORY
POLYATOMIC MOLECULES
QUANTUM OPERATORS
REACTION KINETICS
S MATRIX
SCATTERING
SEMICLASSICAL APPROXIMATION
SUDDEN APPROXIMATION