Single-Center Wavefunctions for H3+ and H3

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Abstract
Wavefunctions for the H3+ molecule ion and the H3 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 H3+ 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.

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