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:
The electron densities and expectation values for several physical properties predicted by three single determinant wave functions for the beryllium atom are presented. The wave functions are the Hartree-Fock, the Best Density Matrix, and the X-ray fitted. The X-ray fitted electron density comes closest to reproducing the exact density for r 〈 8.0 a.u. and gives, in most cases, better values for the physical properties.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560300102