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Article: Solvation and electronic structures of [M.sup.+][L.sub.n], with [M.sup.+] = [Mg.sup.+] and [Ca.sup.+], L = [H.sub.2]O, C[H.sub.3]OH, and N[H.sub.3], and n = 1-6 (1).(Report)
- Article from:
- Canadian Journal of Chemistry
- Article date:
- October 1, 2007
- Author:
CopyrightCOPYRIGHT 2007 NRC Research Press. This material is published under license from the publisher through the Gale Group, Farmington Hills, Michigan. All inquiries regarding rights should be directed to the Gale Group. (Hide copyright information)
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Abstract: The solvation clusters [M.sup.+][(L).sub.n], with a singly charged alkaline earth cation [Mg.sup.+] or [Ca.sup.+] as the solute and with water, methanol, or ammonia as the solvent, are studied systematically in the size range n = 1-6, to compare the variations in the solvation interactions. For clusters with n [less than or equal to] 3, the energies and structural values are compared in details, with both the MP2 and B3LYP methods. For clusters with n [greater than or equal to] 4, the solute-solvent and solvent-solvent interaction energies are calculated to explain the relative stability among various isomeric structures, and the contrast in both solvent and ...
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700+ words
... ... structures of tetrasulfur, S^sub 4^, S^sup +^^sub 4^ and S^sup -^^sub 4^ (cis-chain, rectangular, and trans ... similarly to the ground state of S^sub 4^, the S^sup +^^sub 4^ cis-isomer could interconvert, perturbed ...
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