著者

相田 美砂子 田中 雅人

出版者

北海道大学低温科学研究所

雑誌

低温科学 (Low temperature science) (ISSN:18807593)

巻号頁・発行日

vol.64, pp.21-30, 2006-03-22

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The distribution of solvent water molecules around an alkali metal ion is calculated using Monte Carlo method and compared with the optimal configuration. The analysis of the orbital interaction between an alkali metal ion and the surrounding solvent molecules is performed for aqueous solutions of Li+, Na+ and K+, by means of ab initio MO method,with the aid of QM/MM method. The effect of alkali metal ion orbitals reaches as far as 6Å,7Å and 9Å for Li+, Na+ and K+, respectively. This effect is caused by the orbital interactions between the valence orbitals of an alkali metal ion and of the surrounding water molecules. Not only the electrostatic interaction but also the orbital interaction must not be neglected. The difference in the effect between the alkali metal ions is originated from the difference in the valence orbital extensions of the alkali metal ions.