Title
Coriolis coupling constants and inertial defect of B<inf>2</inf>F<inf>4</inf> by ab initio calculations and the iterative method
Date Issued
01 January 1998
Access level
metadata only access
Resource Type
journal article
Author(s)
Universidad de Oriente
Publisher(s)
National Research Council of Canada
Abstract
Structural parameters, harmonic frequencies, and force constants of B2F4 were obtained in internal coordinates from ab initio RHF calculations with the 6-311G* basis set. The results obtained are used to calculate the Coriolis coupling constants and the inertial defect for 10B2F4 and 11B2F4 and to compare these values with those obtained by using the autoconsistency method. Both the ab initio and the iterative force fields, despite some significant differences, reproduce the vibrational wave numbers equally well and yield nearly the same Coriolis coupling constants and inertial defects. The calculated inertial defects for 10B2F4 and 11B2F4 are -0.942 and -0.919 amu Å2, respectively.
Start page
57
End page
61
Volume
76
Issue
1
Language
English
OCDE Knowledge area
Química física
Química orgánica
Subjects
DOI
Scopus EID
2-s2.0-0031707197
Source
Canadian Journal of Chemistry
ISSN of the container
00084042
Sources of information:
Directorio de Producción Científica
Scopus