Open AccessA study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules
Author(s) -
Diego R. Alcoba,
Luis Laín,
Alicia Torre,
Roberto C. Bochicchio
Publication year - 2005
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.2069927
Subject(s) - molecule , eigenvalues and eigenvectors , density matrix , matrix (chemical analysis) , electron density , atoms in molecules , order (exchange) , density functional theory , simple (philosophy) , work (physics) , decomposition , chemistry , computational chemistry , domain decomposition methods , chemical physics , molecular physics , atomic physics , electron , physics , quantum mechanics , thermodynamics , finite element method , organic chemistry , philosophy , finance , chromatography , epistemology , economics , quantum
This work describes a simple spatial decomposition of the first-order reduced density matrix corresponding to an N-electron system into first-order density matrices, each of them associated to an atomic domain defined in the theory of atoms in molecules. A study of the representability of the density matrices arisen from this decomposition is reported and analyzed. An appropriate treatment of the eigenvectors of the matrices defined over atomic domains or over unions of these domains allows one to describe satisfactorily molecular properties and chemical bondings within a determined molecule and among its fragments. Numerical determinations, performed in selected molecules, confirm the reliability of our proposal.
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