Molecular SCF Calculations for SiH4 and H2S

Abstract

Wavefunctions and Hamiltonian matrices are obtained for SiH4 and H2S by the LCAO MO SCF method. Integrals were calculated accurately over minimum basis sets of Slater-type atomic orbitals, augmented by the addition of the 3d orbitals. Best atom exponents were used, except for the H1s, Si3d, and S3d orbitals, which were optimized to values SiH4: H1s, 1.26; Si3d, 1.30, and H2S: H1s, 1.22; S3d, 1.71. The calculated molecular energies are − 290.5187 a.u. for SiH4, and − 397.8415 a.u. for H2S, and net atomic charges are +0.127 for each hydrogen in SiH4 and + 0.176 for each hydrogen in H2S.