title: Anchoring the Torsional Potential of Biphenyl at the ab Initio Level:  The Role of Basis Set versus Correlation Effects.
abstract: 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.
authors.affiliation: Laboratory for Chemistry of Novel Materials, Center for Research in Molecular Electronics and Photonics, University of Mons-Hainaut, Place du Parc 20, B-7000 Mons, Belgium, and Departamento de Química-Física, Universidad de Alicante, E-03080 Alicante, Spain.
authors.forename: J C
authors.initials: JC
authors.lastname: Sancho-García
authors.affiliation: Laboratory for Chemistry of Novel Materials, Center for Research in Molecular Electronics and Photonics, University of Mons-Hainaut, Place du Parc 20, B-7000 Mons, Belgium, and Departamento de Química-Física, Universidad de Alicante, E-03080 Alicante, Spain.
authors.forename: J
authors.initials: J
authors.lastname: Cornil