Improved quasiclassical trajectory method for state to state reactive scattering cross sections and rate constants

Journal Article · Sat Dec 15 04:00:00 EST 1984 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.447631· OSTI ID:5143412

Ashton, C J; Muckerman, J T; Schubert, F E

A systematic scheme is developed for the incorporation into quasiclassical trajectory (QCT) methodology of recent advances in the understanding of vibrationally adiabatic barriers in collinear atom + diatom reactions. The resulting hybrid QCT method centers on a definite set of rules for optimally combining the results of forward and reverse trajectory calculations. It is argued, and demonstrated by practical examples, that the hybrid method will give a more consistently reliable account of the threshold behavior of collinear reaction cross sections than the conventional QCT method. Extension of the method to the three dimensional F + H/sub 2/ reaction gives similarly encouraging results, both for state to state reaction cross sections and for rate constants. 43 references, 15 figures, 4 tables.

• Research Organization: Brookhaven National Lab., Upton, NY
• OSTI ID: 5143412
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 82:12; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ADIABATIC PROCESSES
AMPLITUDES
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
CHEMICAL REACTION KINETICS
CHLORINE
COLLISIONS
CROSS SECTIONS
DATA
DIFFERENTIAL CROSS SECTIONS
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
FLUORINE
HALOGENS
HYDROGEN
INFORMATION
KINETICS
LABORATORY SYSTEM
MATHEMATICAL MODELS
MOLECULE COLLISIONS
NONMETALS
NUMERICAL DATA
REACTION KINETICS
SCATTERING AMPLITUDES
THEORETICAL DATA
THRESHOLD ENERGY
VIBRATIONAL STATES