Lago A F, Januário R D, Cavasso Filho R L, Simon M, Dávalos J Z
Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC), Av. dos Estados, 5001, 09210-580, Santo André, SP, Brazil.
CNRS, UMR 7614, Laboratoire de Chimie Physique-Matiere et Rayonnement, Sorbonne Universités, UPMC-Univ Paris 06, F-75005, Paris, France.
J Mass Spectrom. 2017 Oct;52(10):657-663. doi: 10.1002/jms.3968.
Time of flight mass spectrometry, electron-ion coincidence, and ion yield spectroscopy were employed to investigate for the first time the thiazole (C H NS) molecule in the gas phase excited by synchrotron radiation in the soft X-ray domain. Total ion yield (TIY) and photoelectron-photoion coincidence (PEPICO) spectra were recorded as a function of the photon energy in the vicinity of the carbon K edge (C1s). The C1s resonant transitions as well as the core ionization thresholds have been determined from the profile of TIY spectrum, and the features were discussed. The corresponding partial ion yields were determined from the PEPICO spectra for the cation species produced upon the molecular photodissociation. Additional ab initio calculations have also been performed from where relevant structural and electronic configuration parameters were obtained for this molecule.
采用飞行时间质谱、电子-离子符合技术和离子产率光谱，首次对软X射线波段同步辐射激发的气相噻唑（C₃H₃NS）分子进行了研究。记录了总离子产率（TIY）和光电子-光离子符合（PEPICO）光谱随碳K边（C1s）附近光子能量的变化。根据TIY光谱的轮廓确定了C1s共振跃迁以及核心电离阈值，并对这些特征进行了讨论。从分子光解离产生的阳离子物种的PEPICO光谱中确定了相应的部分离子产率。还进行了额外的从头算计算，从中获得了该分子的相关结构和电子构型参数。
