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Excited state electron density differentials: A new technique for studying HOMO / LUMO excitations
Author(s) -
ElIssa B. D.,
Makhyoun M. A.,
Salsa' B. A.
Publication year - 1988
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.560330205
Subject(s) - homo/lumo , excited state , electron , excitation , scattering , electron density , nickel , atomic physics , chemistry , electron scattering , molecular physics , physics , molecule , optics , quantum mechanics , organic chemistry
A new technique for the study of charge transfer processes is presented. The method is based on electron density differentials and employs multiple scattering X α molecular wave functions. The method is discussed with reference to an excitation of an electron from the HOMO to the LUMO of bis(glycinohydroxomato) nickel (II).