THE STRETCHING VIBRATIONAL STATES OF THE HF DIMER
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Date
1990
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Ohio State University
Abstract
For the HF dimer, and its deuterated forms, we have calculated the positions and intensities of the HF stretching fundamentals, overtones and combination bands for all states having $v_{1} + v_{2} <4$, and we have also calculated the fundamental and overtone frequencies of the intermolecular (HF-HF) stretching vibration, using an ab initio surface and the previously developed Semirigid Bender Hamiltonian. The ab initio surface used involves the addition of 459 nuclear geometry points to the 1061 reported in our earlier $work^{2-3}$. We determine that $\nu_{1}=3926 cm^{-1}, \nu_{2}=3875 cm^{-1}$, and $\nu_{4}=146 cm^{-1}$; the values obtained for $\nu_{1}$ and $\nu_{2}$ are in good agreement with experiment ($3930.9 cm^{-1}$ and $3868.1 cm^{-1}$ respectively), and the value obtained for $\nu_{4}$ could explain a perturbation observed in the ground state $K=4$ levels. We predict that the overtones $2\nu_{2}$ and $3\nu_{2}$ are very weak but that the combination tones $\nu_{1} + \nu_{2}, \nu_{1} + 2\nu_{2}$, and $2\nu_{1} + \nu_{2}$ are relatively strong
Description
$^{1}$ M. Kofranek, H. Lischka and A. Karpfen, Chem. Phys. 121, 137 (1988). $^{2}$ P.R. Bunker, M. Kofranek, H. Lischka and A. Karpfen, J. Chem. Phys. 89, 3002 (1988). $^{3}$ P. R. Bunker, T. Carrington, P. C. Gomez, M. D. Marshall, M. Kofranek, H. Lischka and A. Karpfen. J. Chem. Phys. 91, 5154 (1989).
Author Institution: Herzberg Institute of Astrophysics, National Research Council, Ottawa; Institute of Physical Chemistry, Justus-Liebig-Universit\""{a}t; Institute f\""{u}r Theoretische Chemie und Strahlenchemie, Universit\""{a}t Wien
Author Institution: Herzberg Institute of Astrophysics, National Research Council, Ottawa; Institute of Physical Chemistry, Justus-Liebig-Universit\""{a}t; Institute f\""{u}r Theoretische Chemie und Strahlenchemie, Universit\""{a}t Wien