Numerical multiconfiguration self-consistent-field study of the hyperfine structure in the infrared spectrum of 3He4He+

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Abstract

Numerical multiconfiguration self-consistent-field (MCSCF) procedure is employed to calculate the hyperfine interaction energy for the 3He4He+ cation at different internuclear separations. A conventional vibrational averaging of the energy allows the calculation of hyperfine splitting in the IR spectrum. This is done for several of the lowest vibrational states. We predict that the hyperfine splitting will get larger with the increasing vibrational excitation. Various different MCSCF wave functions are used in the study to verify the convergence of the hyperfine parametes and to determine the importance of the electronic correlation.

Original languageEnglish (US)
Pages (from-to)4392-4400
Number of pages9
JournalThe Journal of Chemical Physics
Volume90
Issue number8
StatePublished - 1989

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Wave functions
hyperfine structure
self consistent fields
Cations
infrared spectra
Infrared radiation
vibrational states
wave functions
cations
energy
electronics
excitation
interactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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abstract = "Numerical multiconfiguration self-consistent-field (MCSCF) procedure is employed to calculate the hyperfine interaction energy for the 3He4He+ cation at different internuclear separations. A conventional vibrational averaging of the energy allows the calculation of hyperfine splitting in the IR spectrum. This is done for several of the lowest vibrational states. We predict that the hyperfine splitting will get larger with the increasing vibrational excitation. Various different MCSCF wave functions are used in the study to verify the convergence of the hyperfine parametes and to determine the importance of the electronic correlation.",
author = "Nan Yu and Ludwik Adamowicz",
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AB - Numerical multiconfiguration self-consistent-field (MCSCF) procedure is employed to calculate the hyperfine interaction energy for the 3He4He+ cation at different internuclear separations. A conventional vibrational averaging of the energy allows the calculation of hyperfine splitting in the IR spectrum. This is done for several of the lowest vibrational states. We predict that the hyperfine splitting will get larger with the increasing vibrational excitation. Various different MCSCF wave functions are used in the study to verify the convergence of the hyperfine parametes and to determine the importance of the electronic correlation.

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