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Use of molecular properties in the one‐dimensional model of nonadiabatic transitions
Author(s) -
Macías A.,
Riera A.
Publication year - 1980
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.560170204
Subject(s) - multipole expansion , adiabatic process , a priori and a posteriori , statistical physics , simple (philosophy) , physics , potential energy , exponential function , classical mechanics , quantum mechanics , mathematics , mathematical analysis , philosophy , epistemology
A systematic analysis of a diabatization method proposed in a recent publication is presented for the one‐dimensional linear model of nonadiabatic transitions, and the method is extended to the exponential model. The asymptotic behavior of molecular properties is studied, and the usefulness of simple properties like the kinetic energy and multipole moments is examined in detail. The method is easy to use, and provides a reliable a posteriori procedure to deal with the existence of strong radial couplings between adiabatic states, when a program to calculate the radial couplings exactly is not available.