skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

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:
; ;
Publication Date:
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

Citation Formats

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. Web.
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.
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.
@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}
}