An ab initio calculation of the rovibronic energies of the CH{sub 2}{sup +} molecule
Conference
·
OSTI ID:456933
- Bergische Universitaet, Wuppertal (Germany)
- Max-Planck-Institut fuer Astrophysik, Garching (Germany); and others
In a recent paper, the authors reported the results of an ab initio calculation of the vibronic (i.e., N = 0) energy levels of the CH{sub 2}{sup +} molecular ion in both the X {sup 2}A{sub 1} and A{sup 2}B{sub 1} electronic states. These two electronic states become degenerate ({sup 2}II) when the molecule is linear, and in the vibronic calculation the authors allowed for the effects of the electronic angular momentum in this situation (i.e., the Renner effect). In the present work, the authors extend the CH{sub 2}{sup +} calculation to include N > 0 rovibronic energies and take into account the effect of spin-orbit coupling by using the ab initio value of the spin-orbit matrix element from Reuter and Peyerimhoff. The only experimental data available for CH{sub 2}{sup +} come from a measurement of the {nu}{sub 3} fundamental band of the ground state in which the {nu}{sub 3} vibrational term value was determined to be 3131.37 cm{sup {minus}1}. In this ab initio calculation, the authors obtain 3114.1 cm{sup {minus}} for this term value. Thus, to make predictions as reliable as possible, the authors calculate the rovibronic energies after adjusting one parameter in the potential so that the observed value of the {nu}{sub 3} vibrational term value is fitted. Using this slightly adjusted ab initio potential, the authors predict a large number of rovibronic term values in the X and A states that have not yet been spectroscopically characterized, and the authors compare results for the line positions and spin splittings in the {nu}{sub 3} band with observations.
- OSTI ID:
- 456933
- Report Number(s):
- CONF-9506113--
- Country of Publication:
- United States
- Language:
- English
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