EVALUATION OF AB-INITIO CALCULATIONS USING INS - A TEST-CASE - AZINES

Authors
NAVARRO A FERNANDEZ M LOPEZ JJ TOMKINSON J KEARLEY G
Citation
A. Navarro et al., EVALUATION OF AB-INITIO CALCULATIONS USING INS - A TEST-CASE - AZINES, Physica. B, Condensed matter, 241, 1997, pp. 247-254
Citations number
9
Journal title
Physica. B, Condensed matter → ACNP
ISSN journal
09214526
Volume
241
Year of publication
1997
Pages
247 - 254
Database
ISI
SICI code
0921-4526(1997)241:<247:EOACUI>2.0.ZU;2-R
Abstract
The goal of this work is to illustrate how we can Validate the results of quantum-mechanical calculations at different levels of theory by c areful analysis of the INS spectra. We have carried out this procedure for different azines: 1.3.5-triazine (s-triazine), trichloro-s-triazi ne and 1,4-diazine (pyrazine) with satisfactory results. (C) 1998 Else vier Science B.V. All rights reserved.