Format

Send to

Choose Destination
J Chem Phys. 2005 Jan 1;122(1):14305.

Theoretical studies on hydroquinone-benzene clusters.

Author information

1
National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Division of Molecular and Life Sciences, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang, 790-784 Korea.

Abstract

High-level ab initio calculations were carried out to evaluate the interaction between the hydroquinone and benzene molecules. The intermolecular interaction energy was calculated using the Møller-Plesset second-order perturbation theory at the complete basis set limit and also at the coupled cluster theory with single, double, and perturbatively triple excitations. The calculated binding energy is larger than the benzene dimer interaction energy. The T-shaped cluster (T-a) and the parallel conformation (P-a) are calculated to be nearly isoenergetic. Owing to the large energy gain in the attraction by electron correlation, the dispersion interaction is important for the attraction.

PMID:
15638657
DOI:
10.1063/1.1824893

Supplemental Content

Full text links

Icon for American Institute of Physics
Loading ...
Support Center