A new procedure for scaling a vibrational force field

Authors
Arenas, JF Otero, JC Sanchez-Galvez, A Soto, J
Citation
Jf. Arenas et al., A new procedure for scaling a vibrational force field, J MOL STRUC, 483, 1999, pp. 415-419
Citations number
17
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
483
Year of publication
1999
Pages
415 - 419
Database
ISI
SICI code
0022-2860(19990525)483:<415:ANPFSA>2.0.ZU;2-C
Abstract
An algorithm for scaling a vibrational force field is developed and impleme nted in a computer program. A method to label the calculated frequencies is developed as well, that allows the automatic application of such program t o any force field, independently of the level of theory used to generate it . This procedure has been tested with the scaled force fields of pyrazine a nd pyridine and the results have been completely satisfactory. (C) 1999 Els evier Science B.V. All rights reserved.