ANALYSIS OF THE INTERMOLECULAR INTERACTIONS IN THE FCN DIMER

• The potential energy surfaces of the FCN dimer at the Hartree-Fock and MP2 levels of theory are analyzed in detail in terms of (i) Coulombic multipole-multipole interactions, (ii) a novel Pauli repulsion description and (iii) a novel dispersion interaction description including corrections for intermolecular overlaps to first order. A single parameter is sufficient to fit the Pauli repulsion description to reproduce the Hartree-Fock potential energy surface and an additional parameter is required to obtain the surface at the MP2 level of theory. The study also presents firm support for the so-called counterpoise procedure to correct for the intermolecular superposition error.

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NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

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