二甲苯-水团聚体的气相电子能谱

IF 1.4 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Journal of Molecular Spectroscopy Pub Date : 2023-03-01 DOI:10.1016/j.jms.2023.111761
Jack E. Fulker , Alejandro Gutiérrez-Quintanilla , Wendy A. Brown , Gustavo A. Pino , Antoine Hacquard , Ana Niedojadlo , Jennifer A. Noble
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引用次数: 0

摘要

利用射流光谱分子束装置,收集了中性单体及其含一个和两个水分子簇的三种二甲苯异构体(对位、间位和邻位)的气相电子能谱。在±0.02 nm分辨率下的扫描显示每个二甲苯异构体的0-0转变以及振动级数。在CAM-B3LYP/aug-cc-pVDZ理论水平的理论研究中,利用Franck-Condon因子PGOPHER模拟对光谱进行了分配。对二甲苯和间二甲苯的振谱在36800 ~ 38400 cm−1 (260 ~ 272 nm)之间,邻二甲苯的振谱在36800 ~ 38400 cm−1 (260 ~ 272 nm)之间,而邻二甲苯的水团簇具有更明确的谱带。团簇中振动带的分离反映了中性单体的进展,这意味着,对于S1←S0转变,单体所涉及的振动模式与含有水的团簇相同。这两个波段的分离和光谱宽度都可以用计算出的团簇在基态和第一电子激发态的几何差异来解释。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Gas phase electronic spectra of xylene-water aggregates

Using a jet spectroscopy molecular beam setup, gas phase electronic spectra of three xylene isomers (para, meta and ortho) have been collected for the neutral monomer species as well as for their clusters with one and two water molecules. Scans at a resolution of ±0.02 nm showed a clear 0–0 transition for each xylene isomer as well as the vibronic progression. The spectra were assigned with the help of Franck–Condon factor PGOPHER simulations from theoretical studies at the CAM-B3LYP/aug-cc-pVDZ level of theory. The vibronic spectra of the xyleneH2O and xylene(H2O)2 clusters showed broad features between 36800–38400 cm−1 (260–272 nm) for p- and m-xylene, while the water clusters of o-xylene gave more defined bands. The separation of the vibronic bands in the clusters mirrors the progression of the neutral monomers implying that, for the S1 S0 transition, it is the same vibrational modes that are involved in the monomer as in the clusters with water. Both the separation and the spectral width of the bands can be explained by the calculated differences in geometries of the clusters in the ground and first electronic excited states.

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来源期刊
CiteScore
2.70
自引率
21.40%
发文量
94
审稿时长
29 days
期刊介绍: The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.
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