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Methods for obtaining an electron‐density matrix from X‐ray diffraction data
Author(s) -
Clinton W. L.,
Frishberg C. A.,
Massa L. J.,
Oldfield P. A.
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.560070757
Subject(s) - antisymmetry , idempotence , wave function , matrix (chemical analysis) , diffraction , density matrix , electron density , electron , electron diffraction , idempotent matrix , function (biology) , physics , mathematics , quantum mechanics , computational physics , chemistry , pure mathematics , quantum , philosophy , linguistics , chromatography , evolutionary biology , biology
A method is given for obtaining from X‐ray diffraction data an electron density which reflects the antisymmetry of the N ‐electron wave function. This is achieved by ensuring Hartree‐Fock representability via idempotency of the one‐body density matrix. Alternate formulisms for achieving an idempotent density matrix are presented. Numerical examples illustrative of the theory are displayed.