Coupled pair functional study on the hydrogen fluoride dimer. I. Energy surface and characterization of stationary points

Manfred Kofranek, Hans Lischka, Alfred Karpfen

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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 Cs energy minimum, the cyclic C2h saddle point and the linear C2h configuration were optimized separately and are characterized by harmonic vibrational analysis including the calculation of infrared intensities.

Original languageEnglish
Pages (from-to)137-153
Number of pages17
JournalChemical Physics
Volume121
Issue number1
DOIs
StatePublished - Mar 15 1988

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