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How well can hybrid density functional methods predict transition state geometries and barrier heights?

Authors :
Lynch, Benjamin J.
Truhlar, Donald G.
Source :
Journal of Physical Chemistry A. April 5, 2001, Vol. 105 Issue 13, p2936, 6 p.
Publication Year :
2001

Abstract

The hybrid Hartree-Fock density functional theory is compared to ab initio approaches for locating the saddle point geometries and calculating barrier heights on a Born-Oppenhiemer potential energy surface. The database is dominated by hydrogen-atom transfer reactions of neutral species in the gas phase.

Details

Language :
English
ISSN :
10895639
Volume :
105
Issue :
13
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry A
Publication Type :
Academic Journal
Accession number :
edsgcl.125047623