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Title: | Renner-Teller effect in six-atomic molecules: Ab initio investigation of the vibronic spectrum of C<inf>6</inf><sup>-</sup> | Authors: | Perić, Miljenko Ranković, Radomir Jerosimić, Stanka |
Keywords: | Π Electronic states;C 6 -;Renner-Teller effect;Six-atomic molecules;Spin-orbit coupling | Issue Date: | 22-Feb-2008 | Journal: | Chemical Physics | Abstract: | In this study we introduce a model for handling the Renner-Teller effect in Π electronic states of six-atomic molecules with linear equilibrium geometry. The applied model Hamiltonian excludes the stretching vibrations and end-over-end rotations. On the other hand, it considers the interplay between the vibronic and spin-orbit couplings. We derive perturbative formulae for important coupling cases and apply them to compute the structure of the vibronic spectrum of the X 2Πu state of the C6- ion. The corresponding potential energy surfaces are computed by means of a DFT approach, and the spin-orbit coupling constant by the SA-CASSCF + MRCI method. © 2007 Elsevier B.V. All rights reserved. |
URI: | https://dspace.ffh.bg.ac.rs/handle/123456789/665 | ISSN: | 0301-0104 | DOI: | 10.1016/j.chemphys.2007.11.010 |
Appears in Collections: | Journal Article |
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