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环境化学  2015 

单核Zn(Ⅱ)水合和水解形态的量子化学计算

Keywords: 水合,水解,锌离子,量子化学计算

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Abstract:

利用量子化学计算气相中锌离子各种水合和水解形态的几何结构、电荷分布以及水合和水解反应的Gibbs自由能变和焓变.结果表明,除了水合锌离子外,锌离子各种水解络合物的配位数均小于6;对于深度水解产物Zn(OH)3-和Zn(OH)42-,内层无水分子的键合.水合作用和水解作用互相抑制,水合作用阻碍了水解产物进一步水解(Zn(OH)2除外),水解作用使得水合变得困难.内层键合水分子数的增加降低了水合形态中Zn上的电荷,使得水解形态Zn上的电荷升高.

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