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Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner-Teller-like Effect for Endofullerenes.

ABSTRACT: In the year 1933, Herzberg and Teller realized that the potential energy surface of a triatomic, linear molecule splits into two as soon as the molecule is bent. The phenomenon, later dubbed the Renner-Teller effect due to the detailed follow-up work of Renner on the subject, describes the coupling of a symmetry-reducing molecular vibration with degenerate electronic states. In this article, we show that a very similar type of nonadiabatic coupling can occur for certain translational degrees of freedom of diatomic, electronically degenerate molecules when trapped in a nearly spherical or cylindrical quantum confinement, e.g., realized through electromagnetic fields or molecular encapsulation. We illustrate this on the example of fullerene-encapsulated nitric oxide, and provide a prediction of its interesting, perturbed vibronic spectrum.

SUBMITTER: Hauser AW

PROVIDER: S-EPMC8935370 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature

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Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner-Teller-like Effect for Endofullerenes.

Hauser Andreas W AW Pototschnig Johann V JV

The journal of physical chemistry. A 20220308 10

In the year 1933, Herzberg and Teller realized that the potential energy surface of a triatomic, linear molecule splits into two as soon as the molecule is bent. The phenomenon, later dubbed the Renner-Teller effect due to the detailed follow-up work of Renner on the subject, describes the coupling of a symmetry-reducing molecular vibration with degenerate electronic states. In this article, we show that a very similar type of nonadiabatic coupling can occur for certain translational degrees of ...[more]

PMID: 35258966

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