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Green's function calculation of through‐bond electronic coupling in donor–bridge–acceptor model systems II: Importance factors applied to atomic sites
Author(s) -
De Santana O. L.,
Da Gama A. A. S.
Publication year - 2004
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.20385
Subject(s) - ab initio , formalism (music) , chemistry , atomic orbital , molecular orbital , computational chemistry , configuration interaction , electronic structure , acceptor , hartree–fock method , atomic physics , molecular physics , quantum mechanics , molecule , physics , electron , art , musical , organic chemistry , visual arts
Importance factors, associated with the Green's function formalism, are introduced. They are applied for the determination of the relative atomic site contribution to the electronic interaction propagation in a molecular system. The calculation is performed at the Hartree–Fock (self‐consistent) level, using ab initio STO‐3G, 4‐31G, and D95 basis sets. The results are compared with those obtained from the charge densities of the appropriate molecular orbitals at the ab initio STO‐3G level. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005