Dipole polarizability and Rayleigh light scattering by the hydrated electron

被引：11

作者：

Fonseca, Tertius L. ^{[1
]}

Castro, Marcos A. ^{[1
]}

Cabral, Benedito J. C. ^{[2
]}

Coutinho, Kaline ^{[3
]}

Canuto, Sylvio ^{[3
]}

机构：

[1] Univ Fed Goias, Inst Fis, BR-74001970 Goiania, Go, Brazil

[2] Univ Lisbon, Grp Fis Matemat, P-1649003 Lisbon, Portugal

[3] Univ Sao Paulo, Inst Fis, BR-05314970 Sao Paulo, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 481卷 / 1-3期

基金：

巴西圣保罗研究基金会;

关键词：

STATIC 1ST HYPERPOLARIZABILITY; WATER-CLUSTER ANIONS; NONLINEAR-OPTICAL PROPERTIES; CARLO-QUANTUM-MECHANICS; EXCESS ELECTRON; SPECTROSCOPY; ENERGIES; DYNAMICS; GAMMA; SIZE;

D O I：

10.1016/j.cplett.2009.09.048

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：

Assuming the existence of a confined state of the electron in bulk water the polarizability of the hydrated electron is analyzed. Statistically uncorrelated supermolecular structures composed of seven water molecules (first solvation shell) with an extra electron were extracted from classical Monte Carlo simulation and used in quantum mechanical second-order Moller-Plesset calculations. It is found that the bound excess electron contributes with 274 a.u. to the total dipole polarizability of 345 a.u. for (H2O)(7)(-). From the calculated polarizabilities the Rayleigh elastic light scattering properties are inferred and found to considerably enhance activity and light depolarization. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：73 / 77

页数：5

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