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:6254977

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.

• Research Organization: Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973
• OSTI ID: 6254977
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 81:12; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CHEMICAL REACTION KINETICS
CROSS SECTIONS
ELEMENTS
ENERGY LEVELS
EXCITED STATES
FLUORINE
HALOGENS
HYDROGEN
KINETICS
NONMETALS
REACTION KINETICS
SCATTERING
VIBRATIONAL STATES