Theoretical evaluation of Raman spectra and enhancement factors for a molecule adsorbed on a complex-shaped metal particle

被引：51

作者：

Corni, S

Tomasi, J

机构：

[1] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy

[2] Scuola Normale Super Pisa, I-56126 Pisa, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 342卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(01)00582-6

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：

We present a methodology for the calculation of surface enhanced Raman scattering (SERS) spectra of molecules adsorbed on metal particles possibly immersed in a solvent. The molecule is treated at the ab initio level whereas the metal particle and the solvent are described through their dielectric properties. Harmonic vibrational frequencies are calculated analytically also including metal and solvent effects. Raman activities are obtained by differentiating with respect to normal coordinates the effective polarisability of the metal-molecule system. Enhancement factors and Raman spectra for pyridine adsorbed on complex-shaped silver particles are reported and discussed. (C) 2001 Elsevier Science B.V. All rights reserved.

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页码：135 / 140

页数：6

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