TY - JOUR
T1 - A semi-empirical canonical variational transition state theory model for association reactions without potential energy barriers
AU - Hase, William L.
AU - Hu, Xiche
N1 - Funding Information:
This researchw as supportedb y the National Science Foundation. The authorsw ish to thank Professor David Wardlaw for many helpful discussions.
PY - 1989/3/24
Y1 - 1989/3/24
N2 - A simple semi-empirical model is found to explain numerous trends observed in canonical variational transition state theory calculations for association reactions. The trends include the relationship of canonical transition state structures to potential energy surface properties, temperature, and rotational angular momentum. The model gives near quantitative results for H + CH3→CH4 association.
AB - A simple semi-empirical model is found to explain numerous trends observed in canonical variational transition state theory calculations for association reactions. The trends include the relationship of canonical transition state structures to potential energy surface properties, temperature, and rotational angular momentum. The model gives near quantitative results for H + CH3→CH4 association.
UR - http://www.scopus.com/inward/record.url?scp=24844445013&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(89)87092-7
DO - 10.1016/0009-2614(89)87092-7
M3 - Article
AN - SCOPUS:24844445013
SN - 0009-2614
VL - 156
SP - 115
EP - 118
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1
ER -