Topological effects in low-lying electronic states of linear N2H2 + and HBNH+ associated with onset of bending

TLDR: In this paper, the authors investigated the topological effects of Renner-Teller conical interactions in slightly bent N2H2+ and HBNH+ and found that the appearance of JT-CIs is in molecular plane while for N 2H2+, in certain nonplanar configuration, in sharp contrast to th...

Abstract: The current decade has seen illuminating and extensive study of interplay of topological effects such as Renner–Teller and Jahn–Teller (JT) effects in small molecules. Study of such effects in HCNH molecule showed an interesting feature that for slightly bent system, a pair of JT conical interactions (CIs) appear only for certain nonplanar configuration, in contrast to its appearance in CS configuration (molecular plane) for C2H2+. Moreover, since the feature of appearance of JT-CIs in two 2Σ+ states of HCNH in some bent configuration may be critically associated to the abundance of HNC in interstellar spaces, as advocated recently by Das and Mukhopadhyay (J. Phys. Chem. 117, 8680 (2013)), the interest in such topological studies have remained relevant. In this article we have investigated such topological effects for slightly bent N2H2+ and HBNH+. Interestingly, the appearance of JT-CIs are, for HBNH+, in molecular plane while for N2H2+, in certain nonplanar configuration, in sharp contrast to th...