The p-difluorobenzene-argon S1 excited state intermolecular potential energy surface.
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.
Fajín
José Luis Cagide
JL
Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain.
Fernandez
Berta
B
Felker
Peter M
PM