First principles potential for the acetylene dimer and refinement by fitting to experiments

We report the definition and refinement of a new first principles potential for the acetylene dimer. The ab initio calculations were performed with the DFT-SAPT combination of symmetry-adapted intermolecular perturbation method and density functional theory, and fitted to a model site-site functiona...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 135; no. 23; p. 234306
Main Authors Leforestier, Claude, Tekin, Adem, Jansen, Georg, Herman, Michel
Format Journal Article
LanguageEnglish
Published United States 21.12.2011
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Summary:We report the definition and refinement of a new first principles potential for the acetylene dimer. The ab initio calculations were performed with the DFT-SAPT combination of symmetry-adapted intermolecular perturbation method and density functional theory, and fitted to a model site-site functional form. Comparison of the calculated microwave spectrum with experimental data revealed that the barriers to isomerization were too low. This potential was refined by fitting the model parameters in order to reproduce the observed transitions, an excellent agreement within ~1 MHz being achieved.
ISSN:1089-7690
DOI:10.1063/1.3668283