Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416125 | Journal of Molecular Spectroscopy | 2006 | 14 Pages |
Abstract
We use previously determined potential energy surfaces for the Renner-coupled Xâ¼2B1 and Aâ¼2A1 electronic states of the phosphino (PH2) free radical in a calculation of the energies and wavefunctions of highly excited rotational and vibrational energy levels of the Xâ¼ state. We show how spin-orbit coupling, the Renner effect, rotational excitation, and vibrational excitation affect the clustered energy level patterns that occur. We consider both 4-fold rotational energy level clustering caused by centrifugal distortion, and vibrational energy level pairing caused by local mode behaviour. We also calculate ab initio dipole moment surfaces for the Xâ¼ and Aâ¼ states, and the Xâ¼-Aâ¼ transition moment surface, in order to obtain spectral intensities.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
S.N. Yurchenko, W. Thiel, Per Jensen, P.R. Bunker,