Theoretical study of the He-HF+ complex. II. Rovibronic states from coupled diabatic potential energy surfaces
Publication year
2004Source
Journal of Chemical Physics, 120, 1, (2004), pp. 103-116ISSN
Publication type
Article / Letter to editor
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Organization
Theoretical Chemistry
Journal title
Journal of Chemical Physics
Volume
vol. 120
Issue
iss. 1
Page start
p. 103
Page end
p. 116
Subject
Theoretical ChemistryAbstract
The bound rovibronic levels of the He-HF+ complex were calculated for total angular momentum J=1/2, 3/2, 5/2, 7/2, and 9/2 with the use of ab initio diabatic intermolecular potentials presented in Paper I and the inclusion of spin-orbit coupling. The character of the rovibronic states was interpreted by a series of calculations with the intermolecular distance R fixed at values ranging from 1.5 to 8.5 A and by analysis of the wave functions. In this analysis we used approximate angular momentum quantum numbers defined with respect to a dimer body-fixed (BF) frame with its z axis parallel to the intermolecular vector R and with respect to a molecule-fixed (MF) frame with its z axis parallel to the HF+ bond. The linear equilibrium geometry makes the He-HF+ complex a Renner-Teller system. We found both sets of quantum numbers, BF and MF, useful to understand the characteristics of the Renner-Teller effect in this system. In addition to the properties of a "normal" semirigid molecule Renner-Teller system it shows typical features caused by large-amplitude internal (bending) motion. We also present spectroscopic data: stretch and bend frequencies, spin-orbit splittings, parity splittings, and rotational constants. (C) 2004 American Institute of Physics.
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