TEST OF VIBRATIONAL EIGENVECTORS FROM DIFFERENT AB-INITIO LEVELS FOR THE PYRIMIDINE MOLECULE USING INELASTIC NEUTRON-SCATTERING

Authors
FERNANDEZ M NAVARRO A LOPEZ JJ TOMKINSON J KEARLEY G
Citation
M. Fernandez et al., TEST OF VIBRATIONAL EIGENVECTORS FROM DIFFERENT AB-INITIO LEVELS FOR THE PYRIMIDINE MOLECULE USING INELASTIC NEUTRON-SCATTERING, Physica. B, Condensed matter, 241, 1997, pp. 475-477
Citations number
3
Journal title
Physica. B, Condensed matter → ACNP
ISSN journal
09214526
Volume
241
Year of publication
1997
Pages
475 - 477
Database
ISI
SICI code
0921-4526(1997)241:<475:TOVEFD>2.0.ZU;2-6
Abstract
We have performed ab initio calculations at different levels of theory using GAUSSIAN92 for the pyrimidine molecule in order to test the pot ential-energy minimum at each level. This procedure also allows us to estimate the intermolecular interactions, to which the inelastic neutr on scattering spectrum is sensitive, but which are absent in the quant um-mechanical calculations. (C) 1998 Elsevier Science B.V. All rights reserved.