Potential energy surface exploration with equilibrial paths. Part II: Application

Authors
Kliesch, W
Citation
W. Kliesch, Potential energy surface exploration with equilibrial paths. Part II: Application, J MATH CHEM, 28(1-3), 2000, pp. 113-138
Citations number
7
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF MATHEMATICAL CHEMISTRY
ISSN journal
02599791 → ACNP
Volume
28
Issue
1-3
Year of publication
2000
Pages
113 - 138
Database
ISI
SICI code
0259-9791(2000)28:1-3<113:PESEWE>2.0.ZU;2-Q
Abstract
The results of an exploration of an nb initio potential energy surface of t he C2H4O system with equilibrial paths are presented. In particular, four m inimizers associated with the product of an elimination reaction and 26 sad dle points, among these 14 saddle points of first order, have been located. Furthermore, twelve valley-ridge inflection points and seven double bifurc ation points have been detected.