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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >VUV Photofragmentation of Chloroiodomethane: The Iso-CH2I-Cl and Iso-CH2CI-l Radical Cation Formation
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VUV Photofragmentation of Chloroiodomethane: The Iso-CH2I-Cl and Iso-CH2CI-l Radical Cation Formation

机译：氯碘甲烷的VUV照相沉积：ISO-CH2I-CL和ISO-CH2CI-1基团形成

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摘要

Dihalomethanes XCH2Y (X and Y = F, Cl, Br, and I) are a class of compounds involved in several processes leading to the release of halogen atoms, ozone consumption, and aerosol particle formation. Neutral dihalomethanes have been largely studied, but chemical physics properties and processes involving their radical ions, like the pathways of their decomposition, have not been completely investigated. In this work the photodissociation dynamics of the ClCH2I molecule has been explored in the photon energy range 9-21 eV using both VUV rare gas discharge lamps and synchrotron radiation. The experiments show that, among the different fragment ions, CH2I+ and CH2Cl-, which correspond to the Cl- and I-losses, respectively, play a dominant role. The experimental ionization energy of CICH2I and the appearance energies of the CH2I+ and CH2Cl+ ions are in agreement with the theoretical results obtained at the MP2/CCSD(T) level of theory. Computational investigations have been also performed to study the isomerization of geminal [ClCH2I](center dot+) into the iso-chloroiodomethane isomers: CH2I-Cl](center dot+) and [CH2Cl-I](center dot+).
机译：二卤代甲烷Xch2Y（X和Y = F，Cl，Br和I）是涉及几种过程中涉及卤素原子，臭氧消耗和气溶胶颗粒形成的过程的化合物。中性二卤代甲烷已大大研究，但涉及其自由基离子的化学物理性质和工艺，如它们分解的途径，尚未完全研究。在这项工作中，使用VUV稀有气体放电灯和同步辐射，在光子能量范围内，在光子能量范围内探讨了CLCH2I分子的光解码动力学。实验表明，在不同的片段离子，CH 2 I +和CH 2 Cl-中，它们分别对应于CL-和I损失，起到显着作用。 CICH 2I的实验电离能和CH2I +和CH 2 Cl +离子的外观能量与在MP2 / CCSD（T）理论水平所获得的理论结果一致。还已经进行了计算研究以研究Geginal [ClCH2I]（中心点+）的异构化（中心点+）进入异氯碘甲烷异构体：CH 2 I-CL]（中央点+）和[CH 2 Cl-1]（中央点+）。

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