Single-center wavefunctions for H₃⁺ and H₃

Abstract

Wavefunctions for the H3+ molecule ion and the H 3 molecule are reported for a linear symmetric configuration of the nuclei with a separation of 1.8 bohr between adjacent protons. The basis functions are Slater-type orbitals centered on the central proton. For H 3+ a total energy of -1.24657 a.u. is found using a 21-term configuration-interaction wavefunction; for H3 a total energy of -1.61208 a.u. is found using a 52-term configuration-interaction function. These energies differ from exact energies by about 0.02 and 0.05 a.u., respectively. Some new single-center procedures are discussed, and some existing problems are pointed out.