Study of BeH3−, BH3, CH3+, NH3++, and OH33+ by One-Center-Expansion, Self-Consistent-Field Method

Abstract

One‐center‐expansion, self‐consistent‐field calculations are carried out for BeH₃⁻, BH₃, CH₃⁺, NH₃⁺⁺, and OH₃³⁺ systems. Using a limited basis set, all of these molecules are found to be planar (θ_ZAH=90°), except the OH₃³⁺ system which is found to be unstable. The extended‐basis‐set calculations are carried out only for BeH₃⁻, BH₃, CH₃⁺, and NH₃⁺⁺. These calculations give the internuclear distances to be 2.500, 2.191, 2.032 and 2.074 bohrs, respectively, the total energies −16.144047, −26.235841, −39.117795, and −54.980821 hartrees, respectively, and the first ionization potential (—ε_1e′) 0.1402, 0.4802, 0.9293, and 1.4329 hartrees, respectively. Estimated values of the Hartree—Fock energy and the total nonrelativistic energy are also given for these four molecules.