1. The benzene-argon ground-state intermolecular potential energy surface revisited.
- Author
-
Capelo SB, Fernández B, Koch H, and Felker PM
- Subjects
- Computer Simulation, Models, Chemical, Surface Properties, Argon chemistry, Benzene chemistry, Thermodynamics
- Abstract
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.
- Published
- 2009
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