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Theoretical study of the He–HF[sup +] complex. II. Rovibronic states from coupled diabatic potential energy surfaces.
- Source :
-
Journal of Chemical Physics . 1/1/2004, Vol. 120 Issue 1, p103-116. 14p. 6 Charts, 6 Graphs. - Publication Year :
- 2004
-
Abstract
- The bound rovibronic levels of the He–HF[sup +] 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 Å 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[sup +] bond. The linear equilibrium geometry makes the He–HF[sup +] 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. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 120
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 11762336
- Full Text :
- https://doi.org/10.1063/1.1629672