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Ab Initio Molecular Dynamics Study of Mg(2+) and Ca(2+) Ions in Liquid Methanol



Ab Initio Molecular Dynamics Study of Mg(2+) and Ca(2+) Ions in Liquid Methanol



Journal of Chemical Theory and Computation 4(1): 156-163



Ab initio Car-Parrinello molecular dynamics simulations have been performed in order to investigate the solvation properties of Mg(2+) and Ca(2+) in fully deuterated methanol solution to better understand polarization effects induced by the ions. Charge transfer and dipole moment calculations have been performed to give more detailed insight on the role of the electronic reorganization and its effect on the first solvation shell stability. The perturbation of the methanol H-bond network has been investigated.

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Accession: 057111972

Download citation: RISBibTeXText

PMID: 26619989

DOI: 10.1021/ct700209v


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