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Generalized potential surfaces under inclusion of nuclear motion
Author(s) -
Krüger Thomas,
Jug Karl
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080411
Subject(s) - wave function , adiabatic process , representation (politics) , generalization , motion (physics) , basis (linear algebra) , electron , equations of motion , physics , schrödinger equation , quantum mechanics , classical mechanics , statistical physics , mathematics , mathematical analysis , geometry , politics , political science , law
A new method for the solution of the vibronic Schrödinger equation is presented. The proposed approach allows the preservation of the concept of potential surfaces under inclusion of nuclear motion. The dynamical interaction of electrons and nuclei is partially included in the equation determining the potential surfaces. The corresponding electronic wave functions can be used as a basis for a generalized representation. Since the variation principle is involved for the determination of the potential surfaces, the proposed representation may be considered as a generalization of the adiabatic one. As a consequence the vibrational wave equation and the calculation of radiationless transition probabilities is simplified.