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 frequency-independent Breit interaction, which gives the leading correction to the instantaneous Coulomb interaction, is treated self-consistently in matrix Dirac-Fock-Breit self-consistent field (SCF) calculations. Calculations were done on He, He-like ions, Be, Be-like ions, Ne, and Ar. Basis sets of even- and well-tempered Gaussian functions were used to expand the large and small components of Dirac 4-spinors. The results of the variational calculations are compared with Desclaux's benchmark numerical perturbative calculations.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560382438
