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.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A (113 (2009): 2092, doi:10.1021/jp808845b. Copyright 2009 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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