Conical intersections in the H2CN molecule induced by the distortion from its Renner–Teller arrangement

[Display omitted] ► Renner effect in polyatomic molecules is accompanied by a conical intersection (CI). ► It was found that two aligned CIs are formed in the molecular plane. ► Different results were obtained for the H2NC molecule in a recent work. ► Here a more detailed investigations were carried...

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Bibliographic Details
Published in:Chemical physics letters 2012-04, Vol.533, p.10-14
Main Authors: Csehi, A., Halász, G.J., Vibók, Á.
Format: Article
Language:English
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Summary:[Display omitted] ► Renner effect in polyatomic molecules is accompanied by a conical intersection (CI). ► It was found that two aligned CIs are formed in the molecular plane. ► Different results were obtained for the H2NC molecule in a recent work. ► Here a more detailed investigations were carried out for this system. ► The NACT and the Berry phases confirmed that always two single CIs are formed. Conical intersections (CIs) play a key role in nonadiabatic events. It was revealed, that the Renner effect in polyatomics is accompanied by symmetry-allowed CIs. Numerical and analytical results have demonstrated that two aligned CIs are formed in the molecular plane of the slightly bent C2H2+ molecule. To some extent different results were obtained for the H2CN molecule. In order to fully and satisfactorily clarify this problem we calculated for the first time the Berry (topological) phase in this molecule for a single CI.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2012.03.018