A variational method for the calculation of spin-rovibronic energy levels of any triatomic molecule in an electronic triplet stateCarter, S., Handy, N.C. and Tarroni., R. (2005) A variational method for the calculation of spin-rovibronic energy levels of any triatomic molecule in an electronic triplet state. Molecular Physics, 103 (6-8). pp. 1131-1137. ISSN 0026-8976 Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1080/00268970412331332961 Abstract/SummaryThe triatomic spin-rovibronic variational code RVIB3 has been extended to include the effect of two uncoupled electrons, for both (3)Sigma(-) and (3)Pi (Renner-Teller) electronic states. The spin-orbital-rotational kinetic energy is included in the usual way, via terms (J+L+S). The phenomenological terms AL.S and lambda 2/3(3S(z)(2)) are introduced to reproduce the 3 spin-orbit and spin-spin splittings, respectively. Calculations are performed to evaluate the spin-rovibronic energy levels of CCO (X) over tilde (3) Sigma(-) and CCO (A) over tilde (3) Pi for which the Born-Oppenheimer potentials are derived from high-accuracy ab initio calculations.
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