University of Illinois Urbana-Champaign

Abnormal Raman Bands Of Aromatical Amines And Benzyl Radicals Adsorbed On Metal Surfaces

Wu, De-Yin

Content Files
5778.pdf
TK04_5778.pdf

Permalink

https://hdl.handle.net/2142/111559

Description

Title
Abnormal Raman Bands Of Aromatical Amines And Benzyl Radicals Adsorbed On Metal Surfaces
Author(s)
Wu, De-Yin
Contributor(s)
Tian, Zhong-Qun
Issue Date
2021-06-22
Keyword(s)
Comparing theory and experiment
Date of Ingest
  • 2021-09-24T21:10:01Z
  • 2022-01-21T16:08:51Z
Abstract
In the work we present our recent works focusing on the chemical enhancement effect of Raman cross section of the wagging vibrations in aromatic amines and benzyl radical adsorbed on metal surfaces. These molecules can display giant chemical enhancement effect in Raman intensity of the specific wagging vibrational modes. To understand the origin of the Raman intensity enhancement, we calculated the potential energy surfaces along the vibrational mode and analysed the change of polarizability due to the binding interaction. Our results also showed that the change of the polarizability derivatives is closely associated with the binding interaction and the orbital hybridization. Furthermore, we also analysed the anharmonicity of the potential energy surface and the vibrational coupling effect of the wagging vibration contributing to the Raman intensity. The Raman features of these special vibrational modes significantly change in vibrational frequency and the relative Raman signal. Finally, we further predict the contribution of the charge transfer state to the relative Raman intensity based on the density functional theoretical calculations.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/111559
DOI
10.15278/isms.2021.TK04

Owning Collections

Abstracts & Presentations - 2021 International Symposium on Molecular Spectroscopy PRIMARY