Electrooptic parameters of the hydrogen bridge in B...HF complexes B=HF, H2O, (CH3)(2)NCHO

摘要

The density-functional method B3LYP/6-31 ++G(d,p) is used to calculate molecular associates with various enthalpies of formation: HF... HF, H2O... HF, and (CH3)(2)NCHO... HF. An analysis is carried out of the computed dipole moments of the O(F)... HF bridges and of their derivatives with respect to the coordinates of the covalent and hydrogen bonds, making it possible to substantially simplify the expressions for the intensities of' the valence and translational vibrations of B... HF complexes. Based on these results, a method is proposed for solving the inverse electrooptic spectral problem for lieterodimers containing HF molecules. (c) 2007 Optical Society of America.