Approximately diabatic states : a relation between effective Hamiltonian techniques and explicit cancellation of the derivative coupling

The identification of specific electronic structures that do not interchange with varying geometry is related to the problem of finding a set of approximately diabatic states. We propose a new transformation to identify such structures from one nuclear configuration to another one. This transformati...

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Bibliographic Details
Published in:The Journal of chemical physics 1990-07, Vol.93 (1), p.545-551
Main Authors: GADEA, F. X, PELISSIER, M
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:The identification of specific electronic structures that do not interchange with varying geometry is related to the problem of finding a set of approximately diabatic states. We propose a new transformation to identify such structures from one nuclear configuration to another one. This transformation, used in previously proposed schemes to construct nearly diabatic states, improves the efficiency of these procedures which can be related to the methods minimizing explicitly the nonadiabatic coupling.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.459554