Santos A C F, Lucas C A, Lago A F, Oliveira R R, Rocha A B, de Souza G G B
Instituto de Física, Universidade Federal do Rio de Janeiro (UFRJ), Ilha do Fundão, Rio de Janeiro 21949-900, RJ, Brazil.
Instituto de Química, Universidade Federal Fluminense, Outeiro de São João Batista s/n, Campus do Valonguinho, Niterói 24020-141, Brazil.
J Phys Chem A. 2024 Sep 5;128(35):7407-7416. doi: 10.1021/acs.jpca.4c04341. Epub 2024 Aug 23.
EUV and soft X-ray-induced photofragmentation of the halothane (CFCHBrCl) molecule has been investigated using time-of-flight mass spectrometry in the coincidence mode (PEPICO) covering the valence region and vicinity of the bromine 3d, chlorine 2p, and carbon 1s edges. Total and partial ion yields have been recorded as a function of photon energy. At lower photon energies, the heavier singly charged molecular fragments predominate in the mass spectra. On the other hand, there is a strong tendency to the atomization of the molecule at higher photon energies. Despite the different chemical environments experienced by the two carbon atoms, weak site-specific fragmentation is observed. In addition, quantum mechanical calculations at the MP2 level and a series of computations with multiconfigurational self-consistent field have been performed to describe the inner-shell states.
已使用飞行时间质谱的符合模式（光电子光离子符合成像技术，PEPICO），在覆盖价区以及溴3d、氯2p和碳1s边缘附近的范围内，研究了极紫外光（EUV）和软X射线诱导的氟烷（CFCHBrCl）分子的光解离。已记录了总离子产率和部分离子产率作为光子能量的函数。在较低光子能量下，较重的单电荷分子碎片在质谱中占主导地位。另一方面，在较高光子能量下，分子有强烈的原子化趋势。尽管两个碳原子所处的化学环境不同，但仍观察到了微弱的位点特异性碎片化。此外，还进行了MP2水平的量子力学计算以及一系列多组态自洽场计算，以描述内壳层态。
