A b i n i t i o calculation of near-equilibrium potential and multipole moment surfaces and vibrational frequencies of H+3 and its isotopomers

15 January 1986

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 84 (2) , 891-900
https://doi.org/10.1063/1.450534

Abstract

H⁺₃ potential energies and multipole moments are calculated from a full CI with a 10s, 4p, 2d GTO hydrogen basis. 69 calculated energy points with energies of up to 25 000 cm⁻¹ above the minimum are fitted by a power series expansion in terms of a Morse‐type coordinate with a mean square error of less than 1 cm⁻¹. Rotationless vibrational states with energies of up to 12 000 cm⁻¹ above equilibrium are calculated variationally for ten isotopomers. The resulting band origins for the seven analyzed fundamental transitions show a mean deviation of less than 2 cm⁻¹. For the other predicted frequencies, the errors are expected to be below 0.1% also. The equilibrium bond length of H⁺₃ is predicted to be 0.8732(2) Å.

Keywords

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