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

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 ro...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2005-04, Vol.7 (8), p.1747-1758
Main Authors: BAK, Keld L, SAUER, Stephan P. A, ODDERSHEDE, Jens, OGILVIE, John F
Format: Article
Language:English
Subjects:
Algorithms
Chemistry
Exact sciences and technology
General and physical chemistry
Hydrogen - chemistry
Quantum Theory
Rotation
Vibration
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Summary: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 are employed to constrain fits 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.
ISSN:1463-9076
1463-9084
DOI:10.1039/b500992h