Ground-state constants, ab initio anharmonic force field, and equilibrium structure of F2BOH

The millimeterwave spectra of (F2BOH)-B-10 and (F2BOH)-B-11 (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: r(e)(BFcis) = (BFtrans) = 132.29pm, r(e)(BO) = 134.48 pm, r(e)(OH) = 95.74 pm, angle(e)(FBF) = 118.36degrees, angle(e)(FcisBO) = 122.25degrees, and angle(e)(BOH) = 113.14degrees. (C) 2004 Elsevier Inc. All rights reserved.