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ANALYSIS OF THE INTERMOLECULAR INTERACTIONS IN THE FCN DIMER

Itai Panas (Institutionen för oorganisk miljökemi)
CHEMICAL PHYSICS LETTERS (0009-2614 ). Vol. 206 (1993), 1-4, p. 312-317.
[Artikel, refereegranskad vetenskaplig]

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.



Denna post skapades 2010-09-16.
CPL Pubid: 126472

 

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Institutionen för oorganisk miljökemi (1900-2004)

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