期刊
CHEMICAL PHYSICS
卷 448, 期 -, 页码 1-8出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2014.11.021
关键词
Dispersion interactions; Hydration of bromide ions; Hydrogen bond dynamics; Vibrational spectral diffusion; Escape dynamics of water; Ab initio molecular dynamics
资金
- Department of Science and Technology (DST), Government of India
Effects of dispersion interactions on the dynamics of water in bromide ion hydration shells have been studied by first principles simulations using a dispersion corrected density functional. The dynamics of vibrational spectral diffusion and its relations to hydrogen bond dynamics have been investigated for two different ion concentrations. It is found that the vibrational spectral diffusion of water molecules show faster dynamics with inclusion of dispersion interactions for both hydration shell and bulk water. The frequency calculations of hydration shell water reveal a weaker ion-water hydrogen bond than those between two water molecules. In the anionic hydration shell, the frequency of an OD bond is found to decrease with decrease of ion-water hydrogen bond distance. The hole dynamics calculations have been performed for further investigations of vibrational spectral diffusion of the two solutions. The current results are compared with those of recent experiments and other theoretical calculations. (C) 2014 Elsevier B.V. All rights reserved.
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