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Diabatic bases and molecular properties
Author(s) -
Kryachko Eugene S.,
Yarkony David R.
Publication year - 2000
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/(sici)1097-461x(2000)76:2<235::aid-qua12>3.0.co;2-y
Subject(s) - diabatic , adiabatic process , smoothness , operator (biology) , hermitian matrix , basis (linear algebra) , property (philosophy) , transformation (genetics) , matrix (chemical analysis) , chemistry , physics , mathematical physics , classical mechanics , computational chemistry , quantum mechanics , mathematical analysis , mathematics , geometry , biochemistry , philosophy , epistemology , repressor , chromatography , transcription factor , gene
An “equation of motion” for matrix elements of an arbitrary Hermitian operator with respect to nuclear coordinates is derived. In the diabatic basis, this equation expresses the smoothness of the corresponding molecular property. Its solution, which determines an adiabatic‐to‐diabatic transformation, is considered in the two‐ and three‐state approximations. The relation between a smoothness of molecular property and a configurational uniformity introduced by Atchity and Ruedenberg is discussed. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 235–243, 2000