Pototschnig.2022

Andreas W. Hauser, Johann V. Pototschnig. Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner–Teller-like Effect for Endofullerenes. The Journal of Physical Chemistry A, 126(10):1674-1680, 2022.

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.}

BibTex Reference

@article{Pototschnig.2022,
   Author = {Hauser, Andreas W. and Pototschnig, Johann V.},
   Title = {{Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner–Teller-like Effect for Endofullerenes}},
   Journal = {The Journal of Physical Chemistry A},
   Volume = {126},
   Number = {10},
   Pages = {1674--1680},
   Year = {2022}
}

EndNote Reference [help]

Get EndNote Reference (.ref)