Abstract
The energy surface of the hydrogen fluoride dimer has been investigated within the framework of the coupled pair functional (CPF) approach applying an extended, polarized basis set. More than 1000 individual points on the 6D energy surface have been evaluated at this level. The 4D intermolecular part of the energy surface is presented with the aid of contour plots for various selected 2D cuts through the surface. The C s energy minimum, the cyclic C 2h saddle point and the linear C 2h configuration were optimized separately and are characterized by harmonic vibrational analysis including the calculation of infrared intensities.
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