Study of the H3+ Molecule Using Self-Consistent-Field One-Center Expansion Approximation

Abstract

One‐center self‐consistent‐field calculations have been carried out for the H₃⁺ molecule using symmetry‐adapted Slater‐type basis functions centered at the center of the molecule. The best computed values of the distance of a hydrogen from the center of H₃⁺ triangle, R_OH(H₃)⁺, and the total energy (E) are 0.937 bohr and −1.2863 hartree, respectively. It is estimated that the present result differs from the Hartree—Fock result by about 0.023 hartree in (0.63 eV) E. The orbital density of the 1a₁′ orbital is plotted as a function of R_OH(H₃⁺) for various basis sets used, and the results are discussed.