Ab initio calculation of near-equilibrium potential and multipole moment surfaces and vibrational frequencies of H/sup +//sub 3/ and its isotopomers

Title: Ab initio calculation of near-equilibrium potential and multipole moment surfaces and vibrational frequencies of H/sup +//sub 3/ and its isotopomers

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Abstract

H/sup +//sub 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/sup -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/sup -1/. Rotationless vibrational states with energies of up to 12 000 cm/sup -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/sup -1/. For the other predicted frequencies, the errors are expected to be below 0.1% also. The equilibrium bond length of H/sup +//sub 3/ is predicted to be 0.8732(2) A.

Authors:: Meyer, W; Botschwina, P; Burton, P

Publication Date:: 1986-01-15

Research Org.:: Fachbereich Chemie, Universitaet Kaiserslautern, 675 Kaiserslautern, West Germany

OSTI Identifier:: 6389088

Resource Type:: Journal Article

Journal Name:: J. Chem. Phys.; (United States)

Additional Journal Information:: Journal Volume: 84:2

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS; HYDROGEN; HYDROGEN IONS 1 PLUS; MAGNETIC MOMENTS; MOLECULAR IONS; POTENTIAL ENERGY; VIBRATIONAL STATES; BOND LENGTHS; CONFIGURATION INTERACTION; ENERGY-LEVEL TRANSITIONS; CATIONS; CHARGED PARTICLES; DIMENSIONS; ELEMENTS; ENERGY; ENERGY LEVELS; EXCITED STATES; HYDROGEN IONS; IONS; LENGTH; NONMETALS; 640302* - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory

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                    Meyer, W, Botschwina, P, and Burton, P. Ab initio calculation of near-equilibrium potential and multipole moment surfaces and vibrational frequencies of H/sup +//sub 3/ and its isotopomers.  United States: N. p., 1986. 
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                    Meyer, W, Botschwina, P, & Burton, P. Ab initio calculation of near-equilibrium potential and multipole moment surfaces and vibrational frequencies of H/sup +//sub 3/ and its isotopomers.  United States.

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                    Meyer, W, Botschwina, P, and Burton, P. Wed .  
        "Ab initio calculation of near-equilibrium potential and multipole moment surfaces and vibrational frequencies of H/sup +//sub 3/ and its isotopomers".  United States.

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@article{osti_6389088,

  title        = {Ab initio calculation of near-equilibrium potential and multipole moment surfaces and vibrational frequencies of H/sup +//sub 3/ and its isotopomers},

  author       = {Meyer, W and Botschwina, P and Burton, P},

  abstractNote = {H/sup +//sub 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/sup -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/sup -1/. Rotationless vibrational states with energies of up to 12 000 cm/sup -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/sup -1/. For the other predicted frequencies, the errors are expected to be below 0.1% also. The equilibrium bond length of H/sup +//sub 3/ is predicted to be 0.8732(2) A.},

  doi          = {},

  url          = {https://www.osti.gov/biblio/6389088},
  journal      = {J. Chem. Phys.; (United States)},
number       = ,

  volume       = 84:2,

  place        = {United States},

  year         = {1986},

  month        = {1}

}

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