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 $\text{3d}$ 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.