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

par Leforestier, Claude;Tekin, A;Jansen, G;Herman, Michel
Référence The Journal of Chemical Physics, 135, page (2343061-2343069)
Publication Publié, 2011

Article révisé par les pairs

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Résumé :

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. © 2011 American Institute of Physics.