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Topological effects in low-lying electronic states of linear N2H2 + and HBNH+ associated with onset of bending
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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...read more
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Topological studies related to molecular systems formed during the Big Bang: H3+ as an example
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On the Aspect of Plane of Appearance of Jahn Teller and Renner Teller Intersections in Tetra Atomic System A Case Study with HCNO-PLUS
TL;DR: In this article, the authors investigate the relationship between JTCI and RTPI in the linear tetra-atomic molecular system with slightly bent HCNOplus, a motivated choice of tetraatomic with all four different atoms.
Journal ArticleDOI
On the aspect of plane of appearance of Jahn-Teller and Renner-Teller intersections in tetra-atomic system-A case study with HCNO +
TL;DR: In this paper, the authors investigate the relationship between JTCI and RTPI in the linear tetra-atomic molecular system with slightly bent HCNOplus, a motivated choice of tetraatomic with all four different atoms.
References
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Journal ArticleDOI
Renner-Teller intersections along the collinear axes of polyatomic molecules: H2CN as a case study.
TL;DR: Halasz et al. as discussed by the authors showed that the tetra-atomic C2H2+ cation can form Renner-Teller-type intersections along its collinear axis.
Journal ArticleDOI
Renner-Teller nonadiabatic coupling terms: An ab-initio study of the HNH molecule.
TL;DR: The first theoretical/numerical treatment of nonadiabatic coupling terms (NACT) that originate from the Renner-Teller (RT) model, namely, those that follow from the splitting of an electronic level of a linear molecule when it becomes bent are presented.
Journal ArticleDOI
Geometrical phase effect in Jahn–Teller systems: Twofold electronic degeneracies and beyond
TL;DR: In this paper, it was shown that the electronic wave function changes sign on completing a closed path around a doubly-degenerate intersection, and the Longuet-Higgins theorem for twofold conical intersections can be used to rationalize the results.
Journal ArticleDOI
The Jahn-Teller effect in the triply degenerate electronic state of methane radical cation
T. Mondal,António J. C. Varandas +1 more
TL;DR: A quantum dynamics study is performed to examine the complex nuclear motion underlying the first photoelectron band of methane, finding the broad and highly overlapping structures of the latter are found to originate from transitions to the ground electronic state of the methane radical cation.
Journal ArticleDOI
Analytic study of some excited state effects in a slightly bent Renner Teller molecule
Tamás Vértesi,Robert Englman +1 more
TL;DR: In this article, the two lowest electronic states (arising from X2Πu) are treated analytically with inclusion of excited state effects in a slightly bent Renner-Teller acetylene molecular ion.
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