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Title: | Ab initio investigation of the vibronic structure in the C<inf>2</inf>H spectrum: Spin-orbit splitting of the vibronic levels | Authors: | Perić, Miljenko Reuter, Willi Peyerimhoff, Sigrid D. |
Issue Date: | 1-Jan-1991 | Journal: | Journal of Molecular Spectroscopy | Abstract: | An ab initio study of the simultaneous vibronic and spin-orbit coupling in the X2Σ+-A2Π system of the ethynyl radical is reported. The value for the spin-orbit constant in the 2Π electronic state, calculated at its equilibrium geometry, is {reversed tilde equals}25 cm-1. The difficulties in calculating the spin-orbit splittings for the vibronic levels which are strongly shared between different potential energy surfaces is discussed. © 1991. |
URI: | https://dspace.ffh.bg.ac.rs/handle/123456789/1408 | ISSN: | 0022-2852 | DOI: | 10.1016/0022-2852(91)90047-E |
Appears in Collections: | Journal Article |
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