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2005-07-12 - Article/Dans un journal avec peer-review - Anglais - 9 page(s)

Sancho Garcia J.C., Cornil Jérôme , "Anchoring the Torsion Potential of Biphenyl at the Ab Initio Level: the Role of Basis Set versus Correlation Effects" in Journal of Chemical Theory and Computation, 1, 4, 581-589

  • Edition :
  • Codes CREF : Chimie quantique (DI1321)
  • Unités de recherche UMONS : Chimie des matériaux nouveaux (S817)
  • Instituts UMONS : Institut de Recherche en Science et Ingénierie des Matériaux (Matériaux)
Texte intégral :

Abstract(s) :

(Anglais) The torsional profile of biphenyl has been calculated by means of quantum-chemical perturbations and coupled-cluster methods of increasing accuracy. The performance of the various theoretical approaches has been assessed through a critical comparison with experimental barrier heights. The theoretical data indicate that the basis set effects become more critical than the correlation effects beyond the perturbational MP4 or variational CCSD(T) levels of theory to obtain the most accurate results. We also discuss the various additional corrections that would be required beyond the scope of our study to provide the best match to the experimental results.

Notes :
  • (Anglais) Publié en ligne le 1 juillet 2005
Identifiants :
  • DOI : 10.1021/ct0500242