
%0 Journal Article
%A Brown, RD 
%A Peel, JB 
%T VESCF-MO studies of molecules containing atoms from the second row of the Periodic Table. I. The general problem
%J Australian Journal of Chemistry
%D 1968/11/01
%V 21
%N 11
%P 2589-2603
%K 
%R https://doi.org/10.1071/CH9682589
%U https://www.publish.csiro.au/paper/CH9682589 
%X As a preliminary step in the development of a satisfactory molecular-orbital treatment of molecules incorporating second-row atoms, the VESCF molecular-orbital method is reconsidered, particularly with respect to evaluation of basic parameters. Appropriate methods of deriving valence-state ionization potentials, resonance integrals, monocentric and bicentric coulomb repulsion integrals, and monocentric exchange integrals are considered. The particular problem of properly treating 3d-orbitals is examined and the use of Burns's rules for evaluating orbital exponents is suggested. Since the efficacy of the various procedures depends upon obtaining reliable molecular wave functions, a brief review is given of the kinds of experimental data that will be used in Part 11 to test the VESCB wave functions. 
