Unified Hamiltonian Formalism of Jahn-Teller and Pseudo-Jahn-Teller Problems in Axial Symmetries

被引：10

作者：

Brown, James ^{[1
]}

Lang, Robert A. ^{[2
,3
]}

Zeng, Tao ^{[1
]}

机构：

[1] York Univ, Dept Chem, Toronto, ON M3J1P3, Canada

[2] Univ Toronto Scarborough, Dept Phys & Environm Sci, Toronto, ON M1C 1A4, Canada

[3] Univ Toronto, Dept Chem, Chem Phys Theory Grp, Toronto, ON M5S 3H6, Canada

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2021年 / 17卷 / 07期

基金：

加拿大自然科学与工程研究理事会;

关键词：

OCTAHEDRAL SYSTEMS PROBLEMS; VIBRONIC HAMILTONIANS; GENERAL FORMALISM; E PLUS; STATES; MOLECULES; TRANSFORMATION; CONSTRUCTION; SPECTROSCOPY; DISTORTIONS;

D O I：

10.1021/acs.jctc.1c00419

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：

A formalism for expansions of all Jahn-Teller and pseudo-Jahn-Teller Hamiltonian operators in all axial symmetries is presented. The formalism provides Hamiltonian expansions up to arbitrarily high order and including an arbitrary number of vibrational modes, which are of arbitrary types. It consists of three equations and two tables. The formalism is user-friendly since it can be used without understanding its derivation. An example of E-3"circle times e(1)' Jahn-Teller interaction is used to demonstrate the correctness of the formalism. A Python program is developed to automate the generation of Hamiltonian expansions for all axial Jahn-Teller and pseodo-Jahn-Teller problems and interface the expansions to the MCTDH quantum dynamics simulation program. This is the first unified Hamiltonian formalism for axial Jahn-Teller and pseudo-Jahn-Teller problems. Also it is the only one.

引用

页码：4392 / 4402

页数：11

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