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 A 7 A for Na+; and 9 A 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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
