The influence of the lone electron pair on structure and dynamics of divalent group IV metal ion hydrates

作者：Rode Bernd M^*; Lim Len Herald V

来源：Journal of Molecular Liquids, 2010, 157(1): 79-82.

DOI：10.1016/j.molliq.2010.07.013

• Ab initio
• Molecular dynamics
• Lone electron pair
• Hydration

Ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulations have provided details on the varying influence of the lone electron pair on the structure and dynamics of Ge(II) Sn(II) and Pb(II) tons in aqueous solution Ge(II) and Sn(II) hydrates are highly unsymmetric forming strongly and weakly coordinated hemispheres In the case of Pb(II) the effects can be seen upon comparison with the divalent Hg(I

• 出版日期2010-11-15