Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model

文献情報

出版日 2004-10-04

DOI 10.1039/B407231F

インパクトファクター 3.676

著者

Andrzej Sobolewski

原文を見る

要旨

Vibrational frequencies and resonance Raman (RR) intensities associated with the s → p transition of the unpaired electron in H3O and H3O(H2O)3m clusters have been calculated using ab initio electronic-structure methods and density functional theory. It is found that the simulated spectra converge with increasing cluster size towards the RR spectrum of the solvated electron in water measured recently by Mizuno and Tahara [M. Mizuno and T. Tahara, J. Phys. Chem. A, 2001, 105, 8823] and Tauber and Mathies [M. Tauber and R. Mathies, J. Phys. Chem. A, 2001, 105, 10952]. The results suggest that hydronium–water clusters are useful finite-size model systems for the rationalization of the spectroscopic properties of the solvated electron in liquid water.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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