Theoretical study of the He-HF+ complex. II. Rovibronic states from coupled diabatic potential energy surfaces

The bound rovibronic levels of the He-HF+ complex were calculated for total angular momentum J=1/2, 3/2, 5/2, 7/2, and 9/2 with the use of ab initio diabatic intermolecular potentials presented in Paper I and the inclusion of spin-orbit coupling. The character of the rovibronic states was interpreted by a series of calculations with the intermolecular distance R fixed at values ranging from 1.5 to 8.5 A and by analysis of the wave functions. In this analysis we used approximate angular momentum quantum numbers defined with respect to a dimer body-fixed (BF) frame with its z axis parallel to the intermolecular vector R and with respect to a molecule-fixed (MF) frame with its z axis parallel to the HF+ bond. The linear equilibrium geometry makes the He-HF+ complex a Renner-Teller system. We found both sets of quantum numbers, BF and MF, useful to understand the characteristics of the Renner-Teller effect in this system. In addition to the properties of a "normal" semirigid molecule Renner-Teller system it shows typical features caused by large-amplitude internal (bending) motion. We also present spectroscopic data: stretch and bend frequencies, spin-orbit splittings, parity splittings, and rotational constants.     

Quasi-Norm interpolation error estimates for the piecewise linear finite element approximation of p-Laplacian problems

Summary. In this work, new interpolation error estimates have been derived for some well-known interpolators in the quasi-norms. The estimates are found to be essential to obtain the optimal a priori error bounds under the weakened regularity conditions for the piecewise linear finite element approximation of a class of degenerate equations. In particular, by using these estimates, we can close the existing gap between the regularity required for deriving the optimal error bounds and the regularity achievable for the smooth data for the 2-d and 3-d p-Laplacian.Mathematics Subject Classification (1991): 65N30