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General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond
(Royal Society of Chemistry, 2018)
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 ...
General formalism of vibronic Hamiltonians for tetrahedral and octahedral systems: problems that involve A-type states and a-type vibrations
In this work, we derive expansion formulas up to arbitrary order in vibrational coordinates for the tetrahedral and octahedral vibronic Hamiltonians that involve A-type states and a-type vibrations. The root-branch approach ...
VHEGEN: A vibronic Hamiltonian expansion generator for trigonal and tetragonal polyatomic systems
An increasing number of studies in Jahn-Teller and pseudo-Jahn-Teller effects have revealed the importance of vibronic Hamiltonians with high order expansions in vibrational coordinates. This motivates us to present VHEGEN ...