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Concepts useful in the graphical representation of the coulomb hole: Application to the description of the ground state of the four‐electron boron ion b+
Author(s) -
Larson Everett G.,
Hall Andreas F.
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.560080808
Subject(s) - coulomb , wave function , symmetry (geometry) , ground state , boron , physics , electron , representation (politics) , function (biology) , ion , matrix (chemical analysis) , atomic physics , quantum mechanics , chemistry , mathematics , geometry , evolutionary biology , politics , political science , nuclear physics , law , biology , chromatography
The representable reference density matrices introduced in an earlier article are applied to the description of the Coulomb hole in a configuration interaction wave function for the ground state of the four‐electron boron ion B+. It is found that a satisfactory picture of the Coulomb hole emerges only when the symmetry of the correlated wave function is recognized in the construction of the reference full density matrix. It is conjectured, but not yet fully established, that particle number symmetry is the most important symmetry to be recognized.