Combined perturbative-variational investigation of the vibrations of CHBr(3) and CDBr(3)

Sai G Ramesh; Edwin L Sibert

doi:10.1063/1.1738643

Combined perturbative-variational investigation of the vibrations of CHBr(3) and CDBr(3)

J Chem Phys. 2004 Jun 15;120(23):11011-25. doi: 10.1063/1.1738643.

Authors

Sai G Ramesh¹, Edwin L Sibert

Affiliation

¹ Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.

PMID: 15268131
DOI: 10.1063/1.1738643

Abstract

A full dimensional vibrational treatment of CHBr(3) and CDBr(3) using Van Vleck perturbation theory followed by a variational calculation is presented. The calculation of a force field, and its adjustment for better match with experiment, is discussed. The computed eigenstates and spectral features are compared to experiment. Changes in intensities of the nu(1) and 2nu(4) bands upon simple alterations of the dipole moment expansion are described.