YorkSpace has migrated to a new version of its software. Access our Help Resources to learn how to use the refreshed site. Contact diginit@yorku.ca if you have any questions about the migration.
 

General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond

Loading...
Thumbnail Image

Date

2018

Authors

Zeng, Tao
Hickman, Riley J.
Lang, Robert

Journal Title

Journal ISSN

Volume Title

Publisher

Royal Society of Chemistry

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.

Description

Keywords

Citation

R. J. Hickman, R. A. Lang, and T. Zeng. “General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond.” Physical Chemistry Chemical Physics 2018, 20, 12312-12322