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- W2419171129 abstract "The effective potential to describe interactions between the calcium ion and methanol molecule was derived from a potential energy surface. The energy surface was constructed from more than 10 000 points obtained from ab initio calculations, performed at the MP2/6-31G(d,p) level using Gaussian98. The derived effective potential and the Palinkas− Hawlicka− Heinzinger methanol model were employed in the molecular dynamics (MD) simulation of 0.25 M CaCl2 solution in methanol at 298 K. Average distances between ions and the methanol sitesoxygen and carbon atomsobtained from MD simulation agreed excellently with the X-ray data. The coordination number of the cation, greater as compared with the experimental results, is in accord with its concentration dependence." @default.
- W2419171129 created "2016-06-24" @default.
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- W2419171129 date "2006-10-19" @default.
- W2419171129 modified "2023-09-27" @default.
- W2419171129 title "Molecular Dynamics Study of CaCl<sub>2</sub> in Methanol" @default.
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- W2419171129 doi "https://doi.org/10.1021/jp063421x" @default.
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