Relativistic multimode Jahn-Teller and pseudo-Jahn-Teller effects in tetrahedral systems

被引：1

作者：

Volokhov, V. M. ^{[1
]}

Poluyanov, L. V. ^{[1
]}

机构：

[1] Inst Problems Chem Phys, Chernogolovka 142432, Moscow Region, Russia

来源：

CHEMICAL PHYSICS LETTERS | 2023年 / 811卷

关键词：

Jahn -Teller effect; Pseudo -Jahn -Teller effect; Spin -orbit coupling; Taylor series expansion for electronic; Hamiltonian; Vibronic matrix; DEGENERATE ELECTRONIC STATES; POLYATOMIC-MOLECULES; STABILITY;

D O I：

10.1016/j.cplett.2022.140190

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The relativistic pseudo-Jahn-Teller effect 2T x (t2 + e) = (E1/2 + G3/2) x (t2 + e) and the Jahn-Teller effect 2E x (t2 + e) = G3/2 x (t2 + e) are considered, employing the microscopic (Breit-Pauli) spin-orbit coupling operator. The orbital and spin-orbital parts of electronic Hamiltonian are expanded up to the second order terms in normal modes. Five-dimensional (t2 +e) potential energy surfaces are obtained in analytical form as functions of in-variants of the Td group.

引用

页数：8

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