CORRELATION-EFFECTS IN THE PROTON-TRANSFER OF THE [FHF](-) SYSTEM

Authors
CHOJNACKI H
Citation
H. Chojnacki, CORRELATION-EFFECTS IN THE PROTON-TRANSFER OF THE [FHF](-) SYSTEM, Journal of molecular structure, 404(1-2), 1997, pp. 83-85
Citations number
10
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
404
Issue
1-2
Year of publication
1997
Pages
83 - 85
Database
ISI
SICI code
0022-2860(1997)404:1-2<83:CITPOT>2.0.ZU;2-U
Abstract
The role of correlation effects in the potential energy surface for th e proton transfer in the hydrogen bond of the model [FHF](-) system ha s been studied at the non-empirical level (MP2, MP3, MP4). The calcula tions were performed in 15 different bases including a complete basis set. The possible reasons of the incorrect results are considered. (C) 1997 Elsevier Science B.V.