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1967•The Journal of Chemical PhysicsRequires access

Single-Center Wavefunctions for H3+ and H3

James P. Considine, Edward F. Hayes

Open publisher page 11 citations

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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What this paper is about

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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OpenAlex reports 11 citations for this work. Citation counts describe recorded attention and do not establish research quality.

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Available 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.

Key concepts: Wave function, Configuration interaction, Atomic orbital, Atomic physics, Physics, Bohr model, Term (time), Quantum mechanics

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