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:
If a set of orbital functions φi(r) is an approximate solution to the self-consistent field equations for an atom, the scaled orbital functions ψi(r) = λi3/2φi(λir) will be a better solution if the scale parameters λi are properly chosen. The best choice of the scale parameters is determined by the variational principle. Two applications of this idea are made in this paper: one is an improved iteration scheme for solving the self-consistent field equations; the other is the calculation of the effects of relaxation when an electron is moved from one shell of an atom to another or is removed from the atom. In the first application the number of iterations required to converge the self-consistent field process is reduced by about two-thirds over the usual methods. In the second application, a sample calculation for argon shows the relaxation energies on ionization being calculated to within 0.5 eV.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560260833
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