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

preprint
submitted on 30.04.2021, 13:12 and posted on 03.05.2021, 07:13 by James Brown, Robert Lang, Tao Zeng
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 vibra?tional 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 E00 3 ⊗ e 0 1 Jahn-Teller interaction of cycloheptatrienyl cation is used to demonstrate the correctness of the formalism. A Python program is devel?oped to automate the generation of Hamiltonian expansions for all axial Jahn-Teller and pseodo-Jahn-Teller problems, , and interface the expansions to quantum dynamics simulation program. This is the first unified Hamiltonian formalism for axial Jahn?Teller and pseudo-Jahn-Teller problems. And it is the only one.

Funding

Natural Sciences and Engineering Research Council

Natural Sciences and Engineering Research Council

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York University

History

Email Address of Submitting Author

tzeng@yorku.ca

Institution

York University

Country

Canada

ORCID For Submitting Author

0000-0002-1553-7850

Declaration of Conflict of Interest

No conflict of interest

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