Molecular SCF Calculations for SiH4and H2S

摘要

Wavefunctions and Hamiltonian matrices are obtained for SiH4and H2S by the LCAO MO SCF method. Integrals were calculated accurately over minimum basis sets of Slaterhyphen;type atomic orbitals, augmented by the addition of the3dorbitals. Best atom exponents were used, except for the H1s, Si3d, and S3dorbitals, 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 minus;thinsp;290.5187 a.u. for SiH4, and minus;thinsp;397.8415 a.u. for H2S, and net atomic charges are plus;0.127 for each hydrogen in SiH4and plus;thinsp;0.176 for each hydrogen in H2S.