Authors
Citation
Me. Grice et P. Politzer, USE OF MOLECULAR STOICHIOMETRY TO ESTIMATE VIBRATIONAL-ENERGY, Chemical physics letters, 244(3-4), 1995, pp. 295-298
Citations number
8
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
244
Issue
3-4
Year of publication
1995
Pages
295 - 298
Database
ISI
SICI code
0009-2614(1995)244:3-4<295:UOMSTE>2.0.ZU;2-G
Abstract
Using a data base of molecular vibrational energies computed by a dens
ity functional procedure, temperature:dependent relationships have bee
n developed which permit these energies to be accurately estimated fro
m molecular stoichiometry. This should significantly facilitate the ca
lculation of reaction energetics.