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Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects
Author(s) -
Bonaccorsi R.,
Cimiraglia R.,
Tomasi J.
Publication year - 1983
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.540040416
Subject(s) - ab initio , hamiltonian (control theory) , solvent , solvent effects , chemistry , operator (biology) , ab initio quantum chemistry methods , computational chemistry , computation , thermodynamics , chemical physics , molecular physics , physics , molecule , organic chemistry , mathematics , mathematical optimization , biochemistry , repressor , algorithm , transcription factor , gene
An ab initio computation procedure to obtain electronic transition wave numbers in solution is presented and discussed. The continuum description of the bulk solvent is adopted, and solute–solvent interaction is reduced to a closed‐form interaction operator added to the solute Hamiltonian. The resulting Schrödinger equations are solved variationally. No limitations are imposed on the shape of the solvent cavity or on the level of accuracy of the ab initio procedure.