REACTION-PATH AS A GRADIENT LINE ON A POTENTIAL-ENERGY SURFACE

Authors
MINYAEV RM
Citation
Rm. Minyaev, REACTION-PATH AS A GRADIENT LINE ON A POTENTIAL-ENERGY SURFACE, International journal of quantum chemistry, 49(2), 1994, pp. 105-127
Citations number
88
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
49
Issue
2
Year of publication
1994
Pages
105 - 127
Database
ISI
SICI code
0020-7608(1994)49:2<105:RAAGLO>2.0.ZU;2-1
Abstract
The reaction path is shown to be always a gradient line on a potential energy surface (PES) of a molecule. The properties of gradient lines on the PES are elucidated. Correct symmetry conservation rules along t he gradient line are derived. The behavior of the gradient line on a P ES with different topologies are considered. (C) 1994 John Wiley and S ons, Inc.