EQUIPATH - An equilibrial path tracing routine for the use with the program package GAUSSIAN94

Authors
Kliesch, W
Citation
W. Kliesch, EQUIPATH - An equilibrial path tracing routine for the use with the program package GAUSSIAN94, J COMPUT CH, 22(15), 2001, pp. 1801-1816
Citations number
28
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN journal
01928651 → ACNP
Volume
22
Issue
15
Year of publication
2001
Pages
1801 - 1816
Database
ISI
SICI code
0192-8651(20011130)22:15<1801:E-AEPT>2.0.ZU;2-Z
Abstract
The present article deals with the numerical details important for a succes sful implementation of the equilibrial path tracing procedure EQUIPATH. The results of an application to the RHF/6-31G(d) potential energy surface of butane are reported and discussed. Sixteen saddle points and several valley -ridge inflection points have been located. For the fragmentation C4H10 --> C2H6 + C2H4 two different reaction paths have been found. (C) 2001 John Wi ley & Sons, Inc.