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).
Copyright Owner
American Chemical Society
Copyright Date
1999
Language
en
File Format
application/pdf
Recommended Citation
Petersen, Christian P. and Gordon, Mark S., "Solvation of Sodium Chloride: An Effective Fragment Study of NaCl(H2O)n" (1999). Chemistry Publications. 347.
https://lib.dr.iastate.edu/chem_pubs/347
Comments
Reprinted (adapted) with permission from Journal of Physical Chemsitry A 103 (1999): 4162, doi:10.1021/jp984806l. Copyright 1999 American Chemical Society.