Published November 2018
| Version v1
Journal article
General formalism of vibronic Hamiltonians for tetrahedral and octahedral systems: Problems that involve A-type states and a-type vibrations
Creators
- 1. Department of Chemistry, Carleton University, Ottawa, Ontario, K1S5B6 (Canada)
Description
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 and modularized approach enable us to derive vibronic Hamiltonians including up to two vibrational modes for 5 problems in T symmetry and 92 problems in symmetry within one paper. These formulas can be easily adapted to problems of , and symmetries. Finishing this work, we have derived general vibronic Hamiltonians for all unimodal and bimodal Jahn-Teller and pseudo-Jahn-Teller problems of cubic group systems. These bimodal formulas can be extended to cover problems that involve more than two modes.
Availability note (English)
Available from http://dx.doi.org/10.1016/j.chemphys.2018.08.028Additional details
Identifiers
- DOI
- 10.1016/j.chemphys.2018.08.028;
- PII
- S0301010418300909;
Publishing Information
- Journal Title
- Chemical Physics
- Journal Volume
- 515
- Journal Page Range
- p. 36-45
- ISSN
- 0301-0104
- CODEN
- CMPHC2
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 53031960
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- COORDINATES; COUPLING; EXPANSION; HAMILTONIANS; JAHN-TELLER EFFECT; SYMMETRY
- Descriptors DEC
- MATHEMATICAL OPERATORS; QUANTUM OPERATORS
Optional Information
- Copyright
- Copyright (c) 2018 Elsevier B.V. All rights reserved.