Theoretical investigation of small Alkali cation-molecule clusters: A model potential approach
Article Abstract:
The building of a model potential, including polarization energy as an n-body term, for the interaction between alkali cations [from Na(super +) to Cs(super +)] and three different solvent molecules (water, methanol and DME), is discussed. A precision comparable to that of ab initio results can be obtained by taking into account the anisotropy of the electric dipole polarizability tensor for the solvent.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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How alkali-metal cations affect the inclusion of decanoic acid in beta-cyclodextrin
Article Abstract:
An equimolar mixture in deuterated water of beta-cyclodextrin (betaCD) and decanoic acid concentration approximately 18 times its cmc is studied by (super 1)H NMR. It is observed that the effect of alkali-metal cations on this process (Li(super +) < Na(super +), K(super +), Cs(super +)) should reflect their relative salting-out potentials for aqueous decanoic acid.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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An ab initio study of the structures and relative stabilities of doubly charged [(NaCl)(sub m)(Na)2](super 2+) cluster ions
Article Abstract:
The structures and relative stabilities of doubly charged [(NaCl)(sub m)(Na)2](super 2+) cluster ions are studied using ab initio perturbed ion calculations. It is proposed that the structures resulting from the addition of pentaatomic chains to the edges of the larger neutral clusters could be stable.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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