Distributed polarizability of the water dimer:: Field-induced charge transfer along the hydrogen bond
Distributed polarizability of the water dimer:: Field-induced charge transfer along the hydrogen bond
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DOI：
10.1063/1.1361247
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发表时间：
2001-05-08
影响因子：
4.4
通讯作者：
Angyán, JG
中科院分区：
文献类型：
--
作者：
Panhuis, MIH;Popelier, PLA;Angyán, JG
采用Hartree-Fock水平上的电子性质拓扑划分方法研究了水分子二聚体的电荷转移响应。利用分布极化率分量计算了外场作用下电子密度的变化。水单体之间的场致电荷流沿氢键方向沿着最显著。二聚体中分子的分子极化率由于氢键的形成而降低。(C)2001年美国物理学会。
The topological partitioning of electronic properties approach at Hartree-Fock level is used to investigate charge transfer response in a water dimer. Distributed polarizability components are employed to calculate the change in electron density under external fields. Field-induced charge flow between the water monomers is most significant along the direction of the hydrogen bond. The molecular polarizability of the molecules in the dimer is reduced owing to formation of the hydrogen bond. (C) 2001 American Institute of Physics.