ANHARMONIC-FORCE FIELDS FROM DENSITY-FUNCTIONAL THEORY

Authors
DRESSLER S THIEL W
Citation
S. Dressler et W. Thiel, ANHARMONIC-FORCE FIELDS FROM DENSITY-FUNCTIONAL THEORY, Chemical physics letters, 273(1-2), 1997, pp. 71-78
Citations number
37
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
273
Issue
1-2
Year of publication
1997
Pages
71 - 78
Database
ISI
SICI code
0009-2614(1997)273:1-2<71:AFFDT>2.0.ZU;2-A
Abstract
A finite difference procedure has been implemented for calculating anh armonic force fields by density functional theory. The numerical preci sion of this approach is investigated and guidelines are recommended. Comparisons with experiment and ab initio results for several small mo lecules show that density functional calculations yield realistic anha rmonic force fields and spectroscopic constants. Possible applications are outlined. (C) 1997 Published by Elsevier Science B.V.