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Ground-state constants, ab initio anharmonic force field, and equilibrium structure of F2BOH |
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| Authors: | J. Breidung,J.-F. D&rsquo Eu,D. Collet,A. Perrin |
| Affiliation: | a Max-Planck-Institut für Kohlenforschung, D45470 Mülheim, Germany b Laboratoire de Physique des Lasers, Atomes et Molécules, UMR CNRS 8523, Bât. P5, Université de Lille I, 59655 Villeneuve d’Ascq Cedex, France c Anorganische Chemie, FBC, Bergische Universität Wuppertal, 42097 Wuppertal, Germany d Laboratoire de Photophysique Moléculaire, UPR CNRS 3361, Université de Paris-Sud, Bât. 350, 91405 Orsay Cedex, France |
| Abstract: | The millimeterwave spectra of F210BOH and F211BOH (difluorohydroxyborane) have been measured in their ground vibrational state. Accurate rotational and centrifugal distortion constants have been determined. The equilibrium geometry and anharmonic force fields have been calculated at the CCSD(T) level of theory. The ab initio centrifugal distortion constants and rotation-vibration interaction constants are compared to the experimental values. Some discrepancies are found and discussed. Particularly, it is explained why the semi-experimental structure is not reliable. The best equilibrium structure is: re(BFcis) = 132.29 pm, re(BFtrans) = 131.29 pm, re(BO) = 134.48 pm, re(OH) = 95.74 pm, ∠e(FBF) = 118.36°, ∠e(FcisBO) = 122.25°, and ∠e(BOH) = 113.14°. |
| Keywords: | Difluorohydroxyborane Ab initio Anharmonic force field Rotational spectra Equilibrium structure |
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