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:
A screened potential model (SPM) is formulated with Slater-type functions to reproduce the density of the electron shells. The orbital exponent for the valence shell is optimized to calibrate the SPM against experimental valence and Rydberg s and p energy levels for the alkali metals (Li, Na, and K) rare gases (He, Ne, Ar, and Kr), second-row atoms, and Cu, Zn, Mg, S, and Ga. The resulting one-electron wave functions are used to calculate the dipole and velocity forms of the oscillator strengths and 〈1/r3〉 for spin-orbit coupling. The excellent agreement with the averaged experimental results suggests that the SPM atomic orbitals are a good starting point for the evaluation of one-electron properties.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560150109
