Publication
The Journal of Chemical Physics
Paper

Single-center wavefunctions for H3+ and H3

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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.

Date

03 May 2004

Publication

The Journal of Chemical Physics

Authors

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