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Variational construction of diabatic states
Author(s) -
Pavlović Milica,
Kučar Jasna,
Hendeković Josip
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560320608
Subject(s) - diabatic , adiabatic process , diatomic molecule , interpolation (computer graphics) , scheme (mathematics) , physics , classical mechanics , statistical physics , quantum mechanics , mathematics , mathematical analysis , molecule , motion (physics)
The previously proposed local variational algorithm for generating diabatic states from adiabatic states is tested numerically for the simplest case of avoided potential curve crossing in a diatomic. The obtained results fully agree with those found by an interpolation scheme.