title: The p-difluorobenzene-argon S1 excited state intermolecular potential energy surface.
abstract: The first excited state (S1) intermolecular potential energy surface for the p-difluorobenzene-Ar van der Waals complex is evaluated using the coupled-cluster method and the augmented correlation consistent polarized valence double-zeta basis set extended with a set of 3s3p2d1f1g midbond functions. In order to calculate the S1 interaction energies we use the ground state surface evaluated with the same basis set and the coupled-cluster singles and doubles [CCSD] including connected triple excitations [CCSD(T)] model, and interaction and excitation energies evaluated at the CCSD level. The surface minima are characterized by the Ar atom located above and below the p-difluorobenzene center of mass at a distance of 3.4736 A. The corresponding interaction energy is -435.233 cm-1. The surface is used in the evaluation of the intermolecular level structure of the complex.
authors.affiliation: Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain.
authors.forename: José Luis Cagide
authors.initials: JL
authors.lastname: Fajín
authors.forename: Berta
authors.initials: B
authors.lastname: Fernandez
authors.forename: Peter M
authors.initials: PM
authors.lastname: Felker