Open AccessVibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner–Teller-like Effect for Endofullerenes
Author(s) -
Andreas Hauser,
Johann Valentin Pototschnig
Publication year - 2022
Publication title -
the journal of physical chemistry. a/the journal of physical chemistry. a.
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.756
H-Index - 235
eISSN - 1520-5215
pISSN - 1089-5639
DOI - 10.1021/acs.jpca.1c10970
Subject(s) - diatomic molecule , degenerate energy levels , vibronic coupling , triatomic molecule , bent molecular geometry , molecule , chemistry , linear molecular geometry , atomic physics , coupling (piping) , potential energy , molecular physics , quantum mechanics , physics , materials science , organic chemistry , metallurgy
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.