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.
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Time scales and pathways of vibrational energy relaxation in liquid CHBr3 and CDBr3.
J Chem Phys
December 2006
Theoretical Chemistry Institute, Department of Chemistry, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.
Molecular dynamics simulations are used in conjunction with Landau-Teller, fluctuating Landau-Teller, and time-dependent perturbation theories to investigate energy flow out of various vibrational states of liquid CHBr3 and CDBr3. The CH stretch overtone is found to relax with a time scale of about 1 ps compared to the 50 ps rate for the fundamental. The relaxation pathways and rates for the CD stretch decay in CDBr3 are computed in order to understand the changes arising from deuteration.
View Article and Find Full Text PDFCombined perturbative-variational investigation of the vibrations of CHBr(3) and CDBr(3).
J Chem Phys
June 2004
Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.
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.
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