Jack E. Fulker , Alejandro Gutiérrez-Quintanilla , Wendy A. Brown , Gustavo A. Pino , Antoine Hacquard , Ana Niedojadlo , Jennifer A. Noble
{"title":"二甲苯-水团聚体的气相电子能谱","authors":"Jack E. Fulker , Alejandro Gutiérrez-Quintanilla , Wendy A. Brown , Gustavo A. Pino , Antoine Hacquard , Ana Niedojadlo , Jennifer A. Noble","doi":"10.1016/j.jms.2023.111761","DOIUrl":null,"url":null,"abstract":"<div><p>Using a jet spectroscopy molecular beam setup, gas phase electronic spectra of three xylene isomers (<em>para</em>, <em>meta</em> and <em>ortho</em>) 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 xylene<span><math><mi>⋅</mi></math></span>H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O and xylene<span><math><mi>⋅</mi></math></span>(H<sub>2</sub>O)<sub>2</sub> clusters showed broad features between 36800–38400 cm<sup>−1</sup> (260–272 nm) for <em>p</em>- and <em>m</em>-xylene, while the water clusters of <em>o</em>-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 S<sub>1</sub> <span><math><mo>←</mo></math></span> S<sub>0</sub> 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.</p></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":1.4000,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Gas phase electronic spectra of xylene-water aggregates\",\"authors\":\"Jack E. Fulker , Alejandro Gutiérrez-Quintanilla , Wendy A. Brown , Gustavo A. Pino , Antoine Hacquard , Ana Niedojadlo , Jennifer A. Noble\",\"doi\":\"10.1016/j.jms.2023.111761\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Using a jet spectroscopy molecular beam setup, gas phase electronic spectra of three xylene isomers (<em>para</em>, <em>meta</em> and <em>ortho</em>) 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 xylene<span><math><mi>⋅</mi></math></span>H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O and xylene<span><math><mi>⋅</mi></math></span>(H<sub>2</sub>O)<sub>2</sub> clusters showed broad features between 36800–38400 cm<sup>−1</sup> (260–272 nm) for <em>p</em>- and <em>m</em>-xylene, while the water clusters of <em>o</em>-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 S<sub>1</sub> <span><math><mo>←</mo></math></span> S<sub>0</sub> 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.</p></div>\",\"PeriodicalId\":16367,\"journal\":{\"name\":\"Journal of Molecular Spectroscopy\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2023-03-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Spectroscopy\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022285223000267\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Spectroscopy","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022285223000267","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}
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 xyleneHO 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.
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.