ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 the gradient line are derived. The behavior of the gradient line on a PES with different topologies are considered. © 1994 John Wiley & Sons, Inc.
Additional Material:
11 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560490206