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

Claude Leforestier; Adem Tekin; Georg Jansen; Michel Herman

doi:10.1063/1.3668283

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

Claude Leforestier^*
, Adem Tekin
, Georg Jansen
, Michel Herman

^*Bu çalışma için yazışmadan sorumlu yazar

Bilişim Enstitüsü

Université Montpellier II-CNRS
University of Duisburg-Essen
Université libre de Bruxelles

Araştırma sonucu: Dergiye katkı › Makale › bilirkişi

37 Atıf (Scopus)

Özet

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.

Orijinal dil	İngilizce
Makale numarası	234306
Dergi	Journal of Chemical Physics
Hacim	135
Basın numarası	23
DOI'lar	https://doi.org/10.1063/1.3668283
Yayın durumu	Yayınlandı - 21 Ara 2011

Finansman

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.

Finansörler	Finansör numarası
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

Belgeye Erişim

10.1063/1.3668283

Diğer Dosyalar ve Linkler

Link to publication in Scopus

Alıntı Yap

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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.",

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AB - 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.

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

Özet

Finansman

Belgeye Erişim

Diğer Dosyalar ve Linkler

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