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Decomposition of deformation density into orbital components
Author(s) -
Pakiari A. H.,
Fakhraee S.,
Azami S. M.
Publication year - 2007
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.21453
Subject(s) - eigenvalues and eigenvectors , planar , formalism (music) , deformation (meteorology) , density matrix , electron density , matrix (chemical analysis) , electron , chemistry , decomposition , quantum , physics , molecular physics , quantum mechanics , organic chemistry , art , musical , computer graphics (images) , chromatography , meteorology , computer science , visual arts
In this research, deformation density matrix has been introduced as matrix representation of the density difference between the complex and fragments. The deformation density matrix is then diagonalized to obtain the magnitude of displaced charges as eigenvalues. Correspondingly, the eigenvectors reveal the spaces responsible for reorganization of the electrons because of the complex formation. The formalism has been applied on some CO 2 planar clusters, and the results showed that how the deformation density can be successfully separated into in‐plane and out‐of‐plane contributions. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008