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

被引:21
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.
引用
收藏
页数:4
相关论文
共 31 条
[1]   Characterization of an F-center in an alkali halide cluster [J].
Bader, RFW ;
Platts, JA .
JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (20) :8545-8553
[2]   Properties of atoms in molecules: Transition probabilities [J].
Bader, RFW ;
Bayles, D ;
Heard, GL .
JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (23) :10095-10105
[3]   ATOMS IN MOLECULES [J].
BADER, RFW .
ACCOUNTS OF CHEMICAL RESEARCH, 1985, 18 (01) :9-15
[4]  
BADER RFW, AIMPAC
[5]  
Boudaïffa B, 2000, SCIENCE, V287, P1658, DOI 10.1126/science.287.5458.1658
[7]   PSEUDOATOMS OF THE ELECTRON-DENSITY [J].
EDGECOMBE, KE ;
ESQUIVEL, RO ;
SMITH, VH ;
MULLERPLATHE, F .
JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (04) :2593-2599
[8]  
Frisch M.J., 2004, Gaussian 03
[9]  
Revision C.02
[10]   THERMALLY STABLE NEGATIVE-IONS OF POLAR-MOLECULES [J].
GARRETT, WR .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (06) :2621-2626