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Medientyp:
E-Artikel
Titel:
Characterizing the E⊗e Jahn–Teller Potential Energy Surfaces by Differential Geometry Tools
Beteiligte:
Cimpoesu, Fanica;
Mihai, Adela
Erschienen:
MDPI AG, 2022
Erschienen in:Symmetry
Sprache:
Englisch
DOI:
10.3390/sym14030436
ISSN:
2073-8994
Entstehung:
Anmerkungen:
Beschreibung:
<jats:p>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.</jats:p>