The benzene-argon ground-state intermolecular potential energy surface revisited.
The benzene-Ar ground-state S(0) intermolecular potential energy surface is evaluated using the coupled cluster singles and doubles model including connected triple corrections and the augmented correlation consistent polarized valence triple-zeta basis set extended with a set of 3s3p2d1f1g midbond functions. The surface is characterized by absolute minima of -390.1 cm(-1) where the argon atom is located on the benzene C(6) axis at distances of +/-3.536 A, and has a general shape close to the available ground-state S(0) and the first singlet S(1) and triplet T(1) excited-state surfaces. Using the potential, the intermolecular level structure of the complex is evaluated. The new intermolecular potential energy surface gives very accurate results and improves those previously available.
Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain.
Silvia Bouzón
SB
Capelo
Berta
B
Fernández
Henrik
H
Koch
Peter M
PM
Felker
D001128:Argon / Q000737:chemistry*; D001554:Benzene / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D013499:Surface Properties; D013816:Thermodynamics
D001128:Argon; D001554:Benzene