Title
Water−Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study
Campus Units
Chemistry, Ames Laboratory
Document Type
Article
Publication Version
Published Version
Publication Date
2009
Journal or Book Title
Journal of Physical Chemistry A
Volume
113
Issue
10
First Page
2092
Last Page
2102
DOI
10.1021/jp808845b
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.
Copyright Owner
American Chemical Society
Copyright Date
2009
Language
en
File Format
application/pdf
Recommended Citation
Slipchenko, Lyudmila V. and Gordon, Mark S., "Water−Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study" (2009). Chemistry Publications. 516.
https://lib.dr.iastate.edu/chem_pubs/516
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry A (113 (2009): 2092, doi:10.1021/jp808845b. Copyright 2009 American Chemical Society.