A NEW PERSPECTIVE ON ISOMERIZATION DYNAMICS ILLUSTRATED BY HCN-]HNC

Authors
BOWMAN JM GAZDY B
Citation
Jm. Bowman et B. Gazdy, A NEW PERSPECTIVE ON ISOMERIZATION DYNAMICS ILLUSTRATED BY HCN-]HNC, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(36), 1997, pp. 6384-6388
Citations number
27
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
101
Issue
36
Year of publication
1997
Pages
6384 - 6388
Database
ISI
SICI code
1089-5639(1997)101:36<6384:ANPOID>2.0.ZU;2-W
Abstract
We discuss the role of delocalized states in isomerization dynamics an d illustrate the ideas by considering isomerization in HCN. We analyze results from an earlier study, when HCN was treated as a semirigid be nder, and isomerization was induced by collision with an Ar atom. That analysis is applied here to three-dimensional HCN, using exact three- dimensional wave functions, obtained using a slight modification of a previous global potential based on high-quality ab initio calculations .