Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

5-1999

Journal or Book Title

Journal of Physical Chemistry A

Volume

103

Issue

21

First Page

4162

Last Page

4166

DOI

10.1021/jp984806l

Abstract

Calculations on NaCl microsolvated with up to 10 water molecules were performed by treating the NaCl with restricted Hartree−Fock (RHF) 6-31G(d) ab initio wave functions and the waters with the effective fragment potential (EFP) model. Increasing numbers of local minima are found with the addition of successive water molecules. As the number of waters is increased, the Boltzmann-averaged NaCl bond distance lengthens from 2.397 to 3.167 Å, the Mulliken charges increase to ±0.98, and the Boltzmann-averaged NaCl stretching frequency decreases from 359 to 94 cm-1. The incremental binding energies (in kcal/mol) as a function of n are 15.4 (n = 1), 15.1 (n = 2), 14.0 (n = 3), 13.9 (n = 4), 12.3 (n = 6), 12.8 (n = 8), 9.1 (n = 10).

Comments

Reprinted (adapted) with permission from Journal of Physical Chemsitry A 103 (1999): 4162, doi:10.1021/jp984806l. Copyright 1999 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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