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对M. Mohammadpour、M. H. Khodabandeh、L. Visscher和Z. Jamshidi所著的《通过考虑激发态性质和电极电位的作用阐明电荷转移表面增强拉曼光谱选择规则》的评论，发表于《物理化学化学物理》，2017年，第19卷，第7833页 。

Comment on "Elucidation of charge-transfer SERS selection rules by considering the excited state properties and the role of electrode potential" by M. Mohammadpour, M. H. Khodabandeh, L. Visscher and Z. Jamshidi, Phys. Chem. Chem. Phys., 2017, 19, 7833.

作者信息

Aranda D, Román-Pérez J, López-Tocón I, Soto J, Avila F, Otero J C

机构信息

Universidad de Málaga, Andalucía Tech, Facultad de Ciencias, Departamento de Química Física, Unidad Asociada CSIC, 29071-Málaga, Spain.

出版信息

Phys Chem Chem Phys. 2017 Oct 18;19(40):27888-27891. doi: 10.1039/c7cp03075d.

DOI:10.1039/c7cp03075d
PMID:28971192
Abstract

The differences between alternative approaches for quantifying the complex effect of the electronic structure of charged metal-molecule hybrids in SERS (the so-called chemical enhancement mechanism) are highlighted. The discussion is focussed on the predictions obtained by using different methodological tools for modelling the role of the electrode potential in the SERS relative intensities. Finite electric fields are used in the commented paper for this purpose, but we have found some inconsistences in the results and the method for calculating the Raman intensities is not made sufficiently clear, which prevents the assessment of the results.

摘要

文中强调了用于量化表面增强拉曼光谱（SERS）中带电金属 - 分子杂化物电子结构复杂效应（即所谓的化学增强机制）的不同方法之间的差异。讨论聚焦于使用不同方法工具对电极电位在SERS相对强度中的作用进行建模所获得的预测结果。为此，被评论的论文中使用了有限电场，但我们发现结果存在一些不一致之处，并且计算拉曼强度的方法不够清晰，这妨碍了对结果的评估。

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