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https://dspace.ffh.bg.ac.rs/handle/123456789/1356| Title: | Ab initio investigation of the vibronic structure and the spin-orbit coupling in the X<sup>2</sup>Π<inf>u</inf> state of C<inf>2</inf>D<inf>2</inf><sup>+</sup> | Authors: | Perić, Miljenko Radić-Perić, Jelena |
Issue Date: | 1-Jan-1998 | Journal: | Chemical Physics Letters | Abstract: | Results of an ab initio study of the Renner-Teller effect in the X2Πu state of C2D2+ are presented. Potential curves for the trans- and cis-bending vibrations calculated by means of the internally contracted multireference configuration interaction method are employed. Vibronic energy levels and their splitting upon spin-orbit coupling are computed by means of a variational approach. © 1998 Elsevier Science B.V. All rights reserved. |
URI: | https://dspace.ffh.bg.ac.rs/handle/123456789/1356 | ISSN: | 0009-2614 | DOI: | 10.1016/S0009-2614(98)00521-1 |
| Appears in Collections: | Journal Article |
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