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

• 全文链接
• 请求原文

作   者：

Hauser, Andreas W.;  Pototschnig, Johann, V; 

作者机构：

Graz Univ Technol; 

关键词：

ELECTRON;  APPROXIMATION;  WATER MOLECULE;  FULLERENE;  CHEMISTRY;  C-60;  INELASTIC NEUTRON-SCATTERING; 

期刊名称：

The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory

i s s n：

1089-5639

年卷期：

2022 年 126 卷 10 期

页   码：

1674-1680

页   码：

摘   要：

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 fullereneencapsulated nitric oxide, and provide a prediction of its interesting, perturbed vibronic spectrum.