NDLI: An Ab Initio MO Study on Orbital Interaction and Charge Distribution in Alkali Metal Aqueous Solution: Li$^{+}$, Na$^{+}$, and K$^{+}$

Content Provider	Springer Nature Link
Author	Tanaka, Masato Aida, Misako
Copyright Year	2004
Abstract	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 the ab initio MO method with the aid of the quantum mechanical (QM)/molecular mechanics (MM) method. A total of 171 water molecules are included for each system. The effect of Li$^{+}$ orbitals reaches as far as 6 Å 7 Å for Na$^{+}$; and 9 Å for K$^{+}$. This effect is caused by the orbital interactions between the valence orbitals of an alkali metal ion and of the surrounding water molecules. The electrostatic interaction and the orbital interaction must not be neglected. The difference in the effect between the alkali metal ions originates from the difference in the valence orbital extensions of the alkali metal ions.
Starting Page	887
Ending Page	901
Page Count	15
File Format	PDF
ISSN	00959782
Journal	Journal of Solution Chemistry
Volume Number	33
Issue Number	6-7
e-ISSN	15728927
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2004-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Inorganic Chemistry Physical Chemistry Industrial Chemistry/Chemical Engineering Condensed Matter
Content Type	Text
Resource Type	Article
Subject	Biochemistry Molecular Biology Biophysics Physical and Theoretical Chemistry

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An Ab Initio MO Study on Orbital Interaction and Charge Distribution in Alkali Metal Aqueous Solution: Li$^{+}$, Na$^{+}$, and K$^{+}$