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ANALYSIS OF THE INT...
ANALYSIS OF THE INTERMOLECULAR INTERACTIONS IN THE FCN DIMER
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- Panas, Itai, 1959 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 1993
- 1993
- Engelska.
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Ingår i: Chemical Physics Letters. - 0009-2614. ; 206:1-4, s. 312-317
- Relaterad länk:
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https://research.cha...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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