One-Center Basis Set SCF MO's. I. HF, CH4, and SiH4

Abstract

One‐center SCF MO ground‐state wavefunctions are reported for HF, CH4, and SiH4. The molecular orbitals are expressed in terms of Slater‐like functions all centered at a common origin. The basis sets employed contain more than 25 functions including, for the spherical harmonics, values of l up to 3. The results of the calculations here reported, performed by the use of a large electronic computer, refer to the geometrical configurations which, among many others considered, gave the minimum of the total energy. The equilibrium bond length thus determined for HF is 1.728 a.u. with a corresponding value of the energy of — 100.0053 a.u. and of the electric dipole moment of 2.104 D. For CH4 and SiH4 the equilibrium configurations were found to possess tetrahedral symmetry with bond lengths of 2.08 and 2.787 a.u. and energies of — 39.86597 and — 290.1024 a.u., respectively. The general features and capabilities of the one‐center expansion approach to molecular systems are discussed.