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Reduced density matrices for valence‐bond wave functions
Author(s) -
Thorson W. R.,
Choi J. H.,
Hake R. B.
Publication year - 2009
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.560010654
Subject(s) - wave function , eigenvalues and eigenvectors , generalized valence bond , electron density , valence bond theory , valence (chemistry) , valence electron , modern valence bond theory , chemistry , electron , atomic physics , atom (system on chip) , bond order , molecular physics , lattice (music) , computational chemistry , atomic orbital , physics , bond length , quantum mechanics , crystallography , crystal structure , computer science , acoustics , embedded system
First and second‐order reduced density matrices, and their eigenvalues and eigenvectors, have been obtained for resonating valence‐bond wave functions for N ‐membered rings of atoms with one orbital site and one electron per atom (one‐dimensional lattice system). Such a wave function offers a good description of the electron correlation which dominates behavior at very low electron density (large atomic spacing). Results are compared briefly with the amo model.