THEORETICAL DETERMINATION OF THE MAGNETIC-PROPERTIES OF HCL, H2S, PH3, AND SIH4 MOLECULES

Coupled Hartree-Fock perturbation theory has been applied to evaluate second-order magnetic properties of HCl, H2S, PH3, and SiH4 molecules. An efficient procedure for processing only symmetry distinct two-electron integrals in the coupled HF algorithm is outlined, which permits the use of very large basis sets of expansion with limited computer efforts. Several near Hartree-Fock wave functions are examined, particular attention being devoted to the role of polarization functions for the second-row atoms. Comparison between computed and available experimental results is gratifying and demonstrates the practicability of perturbed HF calculations based on the group-theoretical procedure sketched in this paper. An analysis of the gauge dependence affecting the calculated values is performed, which yields a severe test on the reliability of the present calculations. © 1980 American Institute of Physics.