Issue 17, 2018

General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond

Abstract

We derive general expansion formulas in vibrational coordinates for all bimodal Jahn–Teller and pseudo-Jahn–Teller Hamiltonians in tetragonal symmetry. Symmetry information of all the vibronic Hamiltonian matrix elements is fully carried by up to only 4 eigenvalues of symmetry operators. This problem-to-eigenvalue reduction enables us to handle thousands of vibronic problems in one work. The derived bimodal formulas can be easily extended to cover problems with one or more than two vibrational modes. They lay a solid foundation for future vibronic coupling studies of tetragonal systems. More importantly, the efficient derivation can be applied to handle (pseudo-)Jahn–Teller Hamiltonians for all problems with one principal symmetry axis.

Graphical abstract: General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond

Supplementary files

Article information

Article type
Paper
Submitted
22 Jan 2018
Accepted
28 Mar 2018
First published
03 Apr 2018

Phys. Chem. Chem. Phys., 2018,20, 12312-12322

General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond

R. J. Hickman, R. A. Lang and T. Zeng, Phys. Chem. Chem. Phys., 2018, 20, 12312 DOI: 10.1039/C8CP01394B

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