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Keld L. Bak

The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra

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DOI

  • KL Bak
  • Stephan P. A. Sauer
  • ,
  • Jens Oddershede
  • ,
  • J. F. Ogilvie

We present the first results from quantum-chemical calculation of a vibrational g-factor; the calculations were performed at the level of full configuration interaction using a basis set of aug-cc-pVQZ quality. The theoretical results are consistent with experimental results from analysis of pure rotational and vibration-rotational spectra of dihydrogen in six isotopic variants, in which calculated results for either the rotational g-factor or adiabatic corrections fits are employed to constraints of coefficients of radial functions from wave numbers of transitions. When fits are constrained with data for the rotational g-factor, we reproduce also the radial dependence of adiabatic corrections relative to their value at equilibrium internuclear separation.

Original languageEnglish
JournalPhysical Chemistry Chemical Physics
Volume7
Issue8
Pages (from-to)1747-1758
Number of pages12
ISSN1463-9076
DOIs
Publication statusPublished - 2005

    Research areas

  • BORN-OPPENHEIMER APPROXIMATION, DIATOMIC-MOLECULES, INTENSITY MEASUREMENTS, HYDROGEN MOLECULE, RAMAN-SPECTRA, GROUND-STATE, BASIS-SETS, QUADRUPOLE SPECTRUM, ISOTOPE DEPENDENCE, DEUTERIUM HYDRIDE

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