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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Fragmentation of Valence and Carbon Core Excited and Ionized CH2FCF3 Molecule
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Fragmentation of Valence and Carbon Core Excited and Ionized CH2FCF3 Molecule

机译：价和碳核的碎片激发和电离CH2FCF3分子

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摘要

The photofragmentation dynamics of 1,1,1,2-tetrafluoroethane (R134a) with photon energies from 12 eV up to 320 eV, surrounding the C is edge is discussed. The ionic moieties were measured in coincidence with the ejected electrons (PEPICO mode), and detected as a function of the photon energy. Around the C K core edge, the fragmentation profiles are examined regarding the site specific excitation of the CH2FCF3 molecule. In the present case, site-selectivity is favored by the distinct chemical environments surrounding both C atoms. NEXAFS spectrum at the C is edge simulation has been obtained at the TDDFT level and excited state geometry optimization calculations have been performed at the inner-shell multiconfigurational self-consistent field level. Our observations indicate that the C(H2F) is excitation to a highly repulsive potential expels a fluorine atom leaving the heavier radical fragment C2F3H2* which relaxes to the fundamental state of the ion C2F3H2+. On the other hand, the excitation from the C(F-3) is carbon to a repulsive state in the C-C bond, leads to a C-C bond cleavage, explaining the observed site specific fragmentation.
机译：讨论了来自12eV的光子能量的1,1,1,2-四氟乙烷（R134a）的光折叠动态，围绕C为边缘。将离子部分与喷射电子（Pepico Mode）重合测量，并作为光子能量检测。在C k核心边缘周围，检查碎片曲线关于CH2FCF3分子的位点特异性激发。在当前情况下，位点选择性由围绕C原子的不同化学环境青睐。在C的NExaFS频谱处已经在TDDFT级别获得了边缘模拟，并且在内壳多功能性自我一致性场级执行了激励状态几何优化计算。我们的观察结果表明，C（H2F）对高度排斥潜力的激发驱逐氟原子，使较重的自由基片段C2F3H2 *松弛地放松离子C2F3H2 +的基本状态。另一方面，来自C（F-3）的激发是C-C键的排斥状态，导致C-C键切割，解释观察到的位点特异性碎裂。

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