Abstract
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.
| Original language | English |
|---|---|
| Article number | 234306 |
| Journal | Journal of Chemical Physics |
| Volume | 135 |
| Issue number | 23 |
| DOIs | |
| Publication status | Published - 21 Dec 2011 |
Funding
C.L. and M.H. acknowledge partial support from the Institut de Physique (INP, CNRS) for supporting the “Projet Exploratoire Pluridisciplinaires, Physique Théorique et ses Interfaces” (PEPS-PTI). M.H. also thanks the Fonds National de la Recherche Scientifique and the “Action de Recherches Concertées de la Communauté française de Belgique.” G.J. and A.T. acknowledge support from the Deutsche Forschungsgemeinschaft (DFG) in the framework of the Forschergruppe 618 (FOR618). G.J. thanks Professor J. Dobson (Griffith University, Brisbane) for his hospitality and support during a sabbatical stay which allowed him to complete this work.
| Funders | Funder number |
|---|---|
| Action de Recherches Concertées de la Communauté française de Belgique | |
| Deutsche Forschungsgemeinschaft | FOR618 |
| Fonds De La Recherche Scientifique - FNRS | |
| Centre National de la Recherche Scientifique | |
| Institut de physique |