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Coupled density functional/molecular mechanics Monte Carlo simulations of ions in water. The bromide ion

✍ Scribed by Iñaki Tuñón; Marilia T.C. Martins-Costa; Claude Millot; Manuel F. Ruiz-López

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
583 KB
Volume
241
Category
Article
ISSN
0009-2614

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✦ Synopsis

A recently developed NPT Monte Carlo method using density functional theory/molecular mechanics potentials is applied to study ion hydration. Test calculations for Na+ and Clare in agreement with experimental and classical simulation results. In the case of Br-, the DFT/MM atom-atom radial distribution function is in better agreement with the experimental bromide-oxygen distance than that obtained in the classical simulation. Both models predict a preferred linear Br-H-O arrangement. Fluctuations of the bromide ion electronic cloud are illustrated through the calculation of the instantaneous dipole moment of the ion.

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