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

  • 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 Td symmetry within one paper. These formulas can be easily adapted to problems of Th,O, and Oh 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.2018.08.028

Additional 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.