화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.17, 5212-5216, 2009
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 angstrom, 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.