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Issue 17, 2018
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General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond

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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

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Publication details

The article was received on 22 Jan 2018, accepted on 28 Mar 2018 and first published on 03 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP01394B
Citation: Phys. Chem. Chem. Phys., 2018,20, 12312-12322
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    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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