Journal
CHEMICAL PHYSICS
Volume 426, Issue -, Pages 38-47Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2013.10.003
Keywords
Geometric isotope effect; Nuclear quantum effect; Path integral molecular dynamics; Chloride ion water clusters; Semi-empirical potentials
Funding
- China Scholarships Council
- Ministry of Education, Culture, Sports, Science and Technology, Japan
- National Natural Science foundation of China [10975019]
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The geometric isotope effects on the structures of hydrated chloride ionic hydrogen bonded clusters are explored by carrying out path integral molecular dynamics simulations. First, an outer shell coordinate is selected to display the rearrangement of single and multi hydration shell cluster structures. Next, to show the competition of intramolecular and intermolecular nuclear quantum effects, the intramolecular OH* stretching and intermolecular ion-water wagging motions are studied for single and multi shell structures, respectively. The results indicate that the intermolecular nuclear quantum effects stabilize the ionic hydrogen bonds in single shell structures, while they are destabilized through the competition with intramolecular nuclear quantum effects in multi shell structures. In addition, the correlations between ion-water stretching motion and other cluster vibrational coordinates are discussed. The results indicate that the intermolecular nuclear quantum effects on the cluster structures are strongly related to the cooperation of the water-water hydrogen bond interactions. (C) 2013 Elsevier B.V. All rights reserved.
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