ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Representable reference density matrices are applied to the graphical description of the Coulomb hole in a CI wave function for the first excited 1S 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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560130610