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 new method is presented for the electronic structure calculations with use of Bonifacic and Huzinaga's model potential and Slater's Xα local-statistical-exchange potential. The density of the valence electrons and its cube root are least-square fitted to ls-type Gaussians to evaluate the Coulomb potential and the Xα potential analytically. Preliminary results of the applications of the method to molecules consisting of the second-row atoms are given. Agreement with experimental ionization energies is satisfactory.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560180106
