Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2010

Journal or Book Title

Journal of Physical Chemistry A

Volume

114

Issue

3

First Page

1298

Last Page

1303

DOI

10.1021/jp905086c

Abstract

Second-order Møller−Plesset perturbation theory (MP2) is used to perform geometry optimizations on XHX−·(H2O)n for X = Br, I, with n = 1 to 6 water molecules. Of particular interest is the manner in which the solvent molecules orient themselves around the solute and which configurations are lowest in energy. Although for most values of n, water molecules may donate all of their hydrogen atoms for hydrogen bonding to the solute, this type of structure is the lowest in energy only for n = 0 to 2 and is only a local minimum for n = 3, 4, and 6. For n = 5, this type of structure is a saddle point. Coupled cluster single-point calculations at the MP2 geometries are used to obtain accurate relative energies for all stationary points.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 114 (2010): 1298, doi:10.1021/jp905086c. Copyright 2010 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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