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 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.
Bak
Keld L
KL
UNI-C, Olof Palmes Alle 38, DK-8200 Aarhus N, Denmark. kb@langkaer.dk
Sauer
Stephan P A
SP
Oddershede
Jens
J
Ogilvie
John F
JF
D000465:Algorithms; D006859:Hydrogen / Q000737:chemistry*; D011789:Quantum Theory; D012399:Rotation; D014732:Vibration
D006859:Hydrogen