Ab Initio Study of the Stabilization of Multiply Charged Anions in Water
Ab Initio Study of the Stabilization of Multiply Charged Anions in Water
复制标题
水中多电荷阴离子稳定性的从头算研究
DOI：
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发表时间：
1998
期刊：
影响因子：
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通讯作者：
J. Simons
中科院分区：
文献类型：
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作者：
E. Stefanovich;A. Boldyrev;T. Truong;J. Simons
双电荷阴离子，如O2-、CO32-和SO42-，在水中电子非常稳定，估计垂直电子分离能高达6-7 eV。即使是三电荷的(BO_3~(3-)、PO_4~(3-)和MgF_5~(3-))和四电荷的(MgF_6~(6-))阴离子在水中也是电子稳定的。在气相中，MgF_4~(2-)、MgF_5~(3-)和MgF_6~(4-)不能稳定地失去一个F-离子，但双电荷和三电荷的阴离子在水中是热力学稳定的。令人惊讶的是，水中的电子脱离能不是非常强烈地依赖于阴离子的电荷，并且单电荷、双电荷和三电荷的MGF(2+n)n-离子的热力学稳定性非常相似(因此人们可以预料到各种带电的阴离子在溶液和熔体中共存)。
doubly charged anions such as O 2- ,C O 3 2- , and SO4 2- are electronically very stable in water with estimated vertical electron detachment energies as high as 6-7 eV. Even the triply charged (BO3 3- ,P O 4 3- , and MgF5 3- ) and quadruply charged (MgF6 4- ) anions are electronically stable in water. In the gas phase MgF 4 2- , MgF5 3- , and MgF6 4- are not stable toward loss of one F - anion, but the doubly and triply charged anions were found to be thermodynamically stable in water. Surprisingly, the aqueous electron detachment energies are not very strongly dependent on the charge of the anion, and the thermodynamic stabilities of singly, doubly, and triply charged MgF(2+n) n- anions are very similar (as a result of which one can expect the coexistence of various charged anions in solutions and in melts).