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Density matrix approximation as a probe to the interaction range analysis of electronic structure
Author(s) -
Nevalainen Vesa,
Pakkanen Tapani A.,
Lindblad Marina
Publication year - 1989
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.560350403
Subject(s) - delocalized electron , range (aeronautics) , electronic structure , electron delocalization , matrix (chemical analysis) , computational chemistry , density matrix , electronic systems , statistical physics , chemistry , chemical physics , computer science , materials science , physics , quantum mechanics , engineering , electronic engineering , composite material , chromatography , quantum
An interaction range analysis of electronic structures has been developed with density matrix approximation techniques. A successive error analysis of electronic interaction of differing ranges reveals clear pattrns. Aromatic hydrocarbons and heterocycles are used as examples. The developed technique is proposed to be used as an illustrative tool for the description of delocalization and as a guide for studies where delocalized systems are modeled by small subsystems.