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首页> 外文期刊>The Journal of Chemical Physics >Slice imaging of the UV photodissociation of CH2BrCl from the maximum of the first absorption band
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Slice imaging of the UV photodissociation of CH2BrCl from the maximum of the first absorption band

机译：从最大吸收带的CH2BRCL的紫外线照相切片成像

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摘要

The photodissociation dynamics of bromochloromethane (CH2BrCl) have been investigated at the maximum of the first absorption band, at the excitation wavelengths 203 and 210 nm, using the slice imaging technique in combination with a probe detection of bromine-atom fragments, Br(P-2(3/2)) and Br*(P-2(1/2)), via (2 + 1) resonance enhanced multiphoton ionization. Translational energy distributions and angular distributions reported for both Br(P-2(3/2)) and Br*(P-2(1/2)) fragments show two contributions for the Br(P-2(3/2)) channel and a single contribution for the Br*(P-2(1/2)) channel. High level ab initio calculations have been performed in order to elucidate the dissociation mechanisms taking place. The computed absorption spectrum and potential energy curves indicate the main contribution of the populated 4A '', 5A', and 6A' excited states leading to a C-Br cleavage. Consistently with the results, the single contribution for the Br*(P-2(1/2)) channel has been attributed to direct dissociation through the 6A' state as well as an indirect dissociation of the 5A' state requiring a 5A' -> 4A' reverse non-adiabatic crossing. Similarly, a faster contribution for the Br(P-2(3/2)) channel characterized by a similar energy partitioning and anisotropy than those for the Br*(P-2(1/2)) channel is assigned to a direct dissociation through the 5A' state, while the slower component appears to be due to the direct dissociation on the 4A '' state. Published by AIP Publishing.
机译：在激发波长203和210nm处，使用切片成像技术与溴 - 原子片段的探针检测（P-）使用切片成像技术来在激发波长203和210nm处研究了溴甲烷（CH2BRCL）的最大值。 2（3/2））和BR *（P-2（1/2）），VIA（2 + 1）共振增强多光电电离。翻译能量分布和BR（P-2（3/2））和BR *（P-2（1/2））片段的翻译能量分布和角分布显示了BR的两种贡献（P-2（3/2））通道和BR *的单一贡献（P-2（1/2）通道。已经进行了高级AB Initio计算，以阐明进行的解离机制。计算的吸收光谱和潜在能量曲线表示填充的4A'，5A'和6A'激发状态导致C-BR切割的主要贡献。与结果一致，BR *（P-2（1/2））通道的单一贡献已经归因于通过6A'状态直接解离，以及需要5A'的5A'状态的间接解离 - > 4A'反向非绝热交叉。类似地，对BR（P-2（3/2））的频道的更快贡献，其特征在于与BR *（P-2（1/2））通道的相似能量分区和各向异性的通道被分配给直接解离通过5a'状态，而较慢的分量似乎是由于4a'状态的直接解离。通过AIP发布发布。

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