Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
Phys Chem Chem Phys. 2010 Oct 21;12(39):12423-6. doi: 10.1039/c0cp00459f. Epub 2010 Aug 31.
Simulations of the tetravalent group IV metal ions, Ge(IV), Sn(IV), and Pb(IV), in aqueous solution were performed using ab initio quantum mechanical charge field molecular dynamics (QMCF MD). The process of hydrolysis, which occurred for each of the metal ions, was analyzed in terms of the time evolution of solvent configuration. Several important factors involved in the initiation of proton dissociation from first shell water molecules are discussed in connection to the nature of proton mobility in aqueous solution.
使用从头算量子力学电荷场分子动力学（QMCF MD）对四价 IV 族金属离子 Ge(IV)、Sn(IV) 和 Pb(IV)在水溶液中的模拟进行了研究。根据溶剂构象的时间演化，分析了每个金属离子发生的水解过程。讨论了与水溶液中质子迁移性质有关的从第一壳层水分子中离解质子的初始步骤中的几个重要因素。
