The chlorobenzene-argon ground state intermolecular potential energy surface.
Using the coupled cluster singles and doubles including connected triple excitations model with the augmented correlation consistent polarized valence double zeta basis set extended with a set of 3s3p2d1f1g midbond functions, we evaluate the ground state intermolecular potential energy surface of the chlorobenzene-argon van der Waals complex. The minima of 420 cm(-1) are characterized by Ar atom position vectors of the length 3.583 A, forming an angle of 9.87 degrees with respect to the axis perpendicular to the chlorobenzene plane. These results are compared to those obtained for similar complexes and to the experimental data available. From the potential the three-dimensional vibrational eigenfunctions and eigenvalues are calculated and the results allow to correct and complete the experimental assignment.
Munteanu
Cristian Robert
CR
Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain.
Lopez Cacheiro
Javier
J
Fernandez
Berta
B
Makarewicz
Jan
J