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Ab initio rotation-vibration energies and intensities for the H2F+ molecule

✍ Scribed by P.R. Bunker; Per Jensen; J.S. Wright; I.P. Hamilton

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
795 KB
Volume
144
Category
Article
ISSN
0022-2852

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πŸ“œ SIMILAR VOLUMES

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We report primitive semiclassical rotation-vibrational energy levels for a triatomic molecule, H20, with inclusion of all three vibrational degrees of freedom. Both the Lai-Hagstrom and Hoy-Bunker potential surfaces are used. Vibrational and rotational actions are calculated usinn the fast Fourier t

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WC have calculated 64 points on the ground electronic state potential energy surface of the silyl radical (SiHs) using the MRD CI technique. This potential surface gives an inversion barrier of 1951 cm-' and an equilibrium geometry of re = 1.480 A and ae(HSiH) = 1 1 1 .?. Using the non-rigid inverto