Non-nuclear attractor of electron density as a manifestation of the solvated electron

被引:20
作者
Timerghazin, Qadir K.
Peslherbe, Gilles H. [1 ]
机构
[1] Concordia Univ, Ctr Res Mol Modeling, Montreal, PQ H4B 1R6, Canada
[2] Concordia Univ, Dept Chem & Biochem, Montreal, PQ H4B 1R6, Canada
基金
加拿大自然科学与工程研究理事会; 加拿大创新基金会;
关键词
D O I
10.1063/1.2747250
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Two or more polar molecules can trap an excess electron either in a dipole-bound fashion where it is located outside of the cluster (dipole-bound electron) or inside the cluster (solvated electron). The topology of the electron density in dipole-bound and solvated-electron clusters has been examined for the paradigm (HF)(3)(-) cluster. As spatial confinement of the excess electron increases, a non-nuclear maximum (or attractor) of the electron density eventually forms, which suggests that the solvated electron can be described as a topological atom with its own set of physicochemical properties. (C) 2007 American Institute of Physics.
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页数:4
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