Coriolis coupling constants and inertial defect of B2F4 by ab initio calculations and the iterative method

Marcos Antonio Loroño Gonzalez, J. R. Anacona, Anibal Sierralta

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1 Scopus citations

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.

Original languageEnglish
Pages (from-to)57-61
Number of pages5
JournalCanadian Journal of Chemistry
Volume76
Issue number1
DOIs
StatePublished - 1998
Externally publishedYes

Bibliographical note

Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.

Keywords

  • BF
  • Coriolis coupling constants
  • Force constants
  • Harmonic frequencies
  • Inertial defect

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