Water-Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study

TitleWater-Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study
Publication TypeJournal Article
Year of Publication2009
AuthorsSlipchenko LV, Gordon MS
Journal TitleJournal of Physical Chemistry A
Volume113
Pages2092-2102
Date Published03/12
ISBN Number1089-5639
Accession NumberISI:000263974800025
Keywordsab-initio, basis-set convergence, coupled oscillators, dip infrared-spectroscopy, gaussian-basis sets, internal-rotation, molecular-orbital methods, pi-pi-interactions, self-consistent-field, wave-functions
Abstract

Structures and binding in small water-benzene complexes (1-8 water molecules and 1-2 benzene molecules) are studied using the general effective fragment potential (EFP) method. The lowest energy conformers of the clusters were found using a Monte Carlo technique. The binding energies in the smallest clusters (dimers, trimers, and tetramers) were also evaluated with second order perturbation theory (MP2) and coupled cluster theory (CCSD(T)). The EFP method accurately predicts structures and binding energies in the water-benzene complexes. Benzene is polarizable and consequently participates in hydrogen bond networking of water. Since the water-benzene interactions are only slightly weaker than water-water interactions, structures with different numbers of water-water, benzene-water, and benzene-benzene bonds often have very similar binding energies. This is a challenge for computational methods.

URL<Go to ISI>://000263974800025
DOI10.1021/Jp808845b