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https://dspace.ffh.bg.ac.rs/handle/123456789/1423| Title: | Ab initio study of the renner-teller effect in the X<sup>2</sup>Π<inf>u</inf> electronic state of B<inf>2</inf>H<sup>+</sup><inf>2</inf> | Authors: | Perić, Miljenko Engels, Bernd Peyerimhoff, Sigrid D. |
Issue Date: | 1-Jan-1995 | Journal: | Journal of Molecular Spectroscopy | Abstract: | A variational approach is applied to calculate the vibronic energy levels and the corresponding wavefunctions for the X2Πu electronic state of B2H+2. The potential surfaces involving variations of the symmetric B-H stretching, B-B stretching, trans- and cis-bending, and the torsional coordinates are computed by means of the ab initio multireference configuration interaction method. Positions of the K = 0-3 vibronic levels in the energy range between 0 and 3000 cm-1 are predicted. © 1995 Academic Press, Inc. |
URI: | https://dspace.ffh.bg.ac.rs/handle/123456789/1423 | ISSN: | 0022-2852 | DOI: | 10.1006/jmsp.1995.1135 |
| Appears in Collections: | Journal Article |
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