A test of quantum transition state theory for a system with two degrees offreedom

Authors
Liao, JL Pollak, E
Citation
Jl. Liao et E. Pollak, A test of quantum transition state theory for a system with two degrees offreedom, J CHEM PHYS, 110(1), 1999, pp. 80-87
Citations number
35
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
110
Issue
1
Year of publication
1999
Pages
80 - 87
Database
ISI
SICI code
0021-9606(19990101)110:1<80:ATOQTS>2.0.ZU;2-B
Abstract
A recently formulated quantum transition state theory is applied to scatter ing over an Eckart barrier coupled bilinearly to a harmonic mode. Results a re compared with the numerically exact and the centroid density method comp utations of McRae ct al. [J. Chem. Phys. 97, 7392 (1992)]. We find that qua ntum transition state theory is of comparable accuracy to the centroid appr oximation for all parameter ranges studied. (C) 1999 American Institute of Physics. [S0021-9606(98)00347-X].