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 identity recently presented by Hiller, Sucher, and Feinberg relating the expectation value of a δ-function operator to that of another operator is rederived for the case of the Fermi contact interaction and the required expectation values expressed in terms of the spin-density and conditional spin-density matrices. The ground state of the H atom is considered as an example and it is shown that, for approximation by a linear combination of Gaussian orbitals, use of the identity improves the estimate of spin density at the nucleus by an order of magnitude or more.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560170410