Characterizing the E⊗e Jahn–Teller Potential Energy Surfaces by Differential Geometry Tools

Symmetry

Adela Mihai¹  Fanica Cimpoesu² 

[1] Department of Mathematics and Computer Science, Technical University of Civil Engineering Bucharest, Bd. Lacul Tei 122-124, 020396 Bucharest, Romania;Institute of Physical Chemistry, Splaiul Independentei 202, 060021 Bucharest, Romania;

关键词: potential energy surfaces;    Jahn–Teller effect;    vibronic coupling;    ab initio;    quantum chemical calculations;    differential geometry;   

DOI  :  10.3390/sym14030436

来源: DOAJ

【 摘 要 】

The term ‘mathematical chemistry’ is mostly associated with applications of graph theory in topological issues of 3D chemical structures, thought of as a collection of atoms as dots and bonds as lines. We propose here new directions in this field, coming from the side of theoretical chemistry approached with modern computational tools. Possible challenges are proposed in using ancillary tools of differential geometry for examining the potential energy surfaces of certain specific structural prototypes. Concretely, we describe here the geodesics on the surfaces related to the potential energy functions of the so-called E⊗e Jahn–Teller effect, a spontaneous symmetry-breaking phenomenon also known as a case of conical intersection. To illustrate the case, first-principles (ab initio) quantum chemical calculations are performed on the cyclo-propenyl molecular radical C₃H₃.

【 授权许可】

Unknown