振动共振和动态极化性对糠醛拉曼光谱的影响：振动耦合团簇研究

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy Pub Date : 2024-01-01 DOI:10.1016/j.vibspec.2023.103639

Nivedhitha Palanisamy, Subrata Banik

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引用次数: 0

摘要

使用振动耦合簇方法（VCCM）计算和分析了糠醛的拉曼光谱。糠醛在有机合成、电催化和能量转换过程中有着广泛的应用。糠醛的实验拉曼光谱既拥挤又宽广，甚至在中等能量区域（如 C-C 伸展和 C=O 伸展区域）也是如此。我们通过研究 VCCM 波函数，广泛分析了费米和高量子共振对拉曼光谱的影响。此外，我们还通过比较入射波长为 325.0 nm 和 632.8 nm 时的结果与静态极化率，系统地研究了入射频率对非谐拉曼活动的影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Effect of vibrational resonances and dynamic polarizability on the Raman spectrum of furfural: A vibrational coupled cluster study

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Effect of vibrational resonances and dynamic polarizability on the Raman spectrum of furfural: A vibrational coupled cluster study

The Raman spectrum of furfural is computed and analyzed using the Vibrational Coupled Cluster Method (VCCM). Furfural has immense applications in organic synthesis, electrocatalysis and energy conversion process. The experimental Raman spectrum of furfural is congested and broad, even in the medium energy regions like C-C stretching and CO stretching regions. We extensively analyze the Fermi and higher quanta resonance effects on the Raman spectrum by examining the VCCM wavefunctions. In addition, a systematic study on the effect of incident frequency on the anharmonic Raman activity is carried out by comparing the results with incident wavelengths 325.0 nm and 632.8 nm against static polarizability.

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来源期刊

Vibrational Spectroscopy 化学-分析化学

CiteScore

4.70

自引率

4.00%

发文量

103

审稿时长

52 days

期刊介绍： Vibrational Spectroscopy provides a vehicle for the publication of original research that focuses on vibrational spectroscopy. This covers infrared, near-infrared and Raman spectroscopies and publishes papers dealing with developments in applications, theory, techniques and instrumentation. The topics covered by the journal include: Sampling techniques, Vibrational spectroscopy coupled with separation techniques, Instrumentation (Fourier transform, conventional and laser based), Data manipulation, Spectra-structure correlation and group frequencies. The application areas covered include: Analytical chemistry, Bio-organic and bio-inorganic chemistry, Organic chemistry, Inorganic chemistry, Catalysis, Environmental science, Industrial chemistry, Materials science, Physical chemistry, Polymer science, Process control, Specialized problem solving.