Affiliation:
1. Physics Department, Faculty of Science, Beirut Arab University, P.O. Box 11-5020 Riad El Solh, Beirut 1107 2809, Lebanon.
Abstract
The potential energy curves have been investigated for the 11 lowest quartet electronic states in the 2s+1Λ± representation below 28 000 cm–1 of the molecule CrF via CASSCF and MRCI (single and double excitations with Davidson correction) calculations. Eight electronic states have been studied theoretically for the first time. The harmonic frequency ωe, the internuclear distance re, the rotational constant Be, the electronic energy with respect to the ground state Te, and the permanent dipole moment μ have been calculated. By using the canonical functions approach, the eigenvalues Ev, the rotational constant Bv, and the abscissas of the turning points rmin and rmax have been calculated for electronic states up to the vibrational level v = 38. The comparison of these values to the theoretical results available in the literature shows a very good agreement.
Publisher
Canadian Science Publishing
Subject
Organic Chemistry,General Chemistry,Catalysis
Reference14 articles.
1. Carlson, K. D.; Claydon, C. R. In Advances in High Temperature Chemistry; Leroy Eyring, Ed.; Academic Press: New York, 1967; Vol. 1.
2. Science, H. T. Future Needs and Anticipated Developments; (National Academy of Sciences: Washington, DC, 1979.
3. Stellar and Other High-Temperature Molecules
4. The electronic structure of the low lying sextet and quartet states of CrF and CrCl
5. The low-lying electronic states of CrF and CrCl: Analysis of the A 6Σ+→X 6Σ+ system of CrCl
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