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首页> 外文期刊>Journal of mass spectrometry: JMS >Theoretical chemical ionization rate constants of the concurrent reactions of hydronium ions (H3O+) and oxygen ions (O2+) with selected organic iodides
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Theoretical chemical ionization rate constants of the concurrent reactions of hydronium ions (H3O+) and oxygen ions (O2+) with selected organic iodides

机译：用选定的有机碘化物（H3O +）和氧离子（H3O +）和氧离子（O2 +）的理论化学电离率常数

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摘要

Short chain volatile iodinated organic compounds (VIOCs) are of great importance in many fields that include atmospheric chemistry, agriculture, and environmental chemistry related to nuclear power plant safety. Proton-transfer-reaction mass spectrometry (PTR-MS) allows for fast, sensitive, and online quantification of VIOCs if the chemical ionization (CI) reaction rate coefficients are known. In this work, the theoretical CI rate coefficients for the reactions of hydronium ions (H3O+) and oxygen ions (O2+) with selected atmospherically important short chain VIOCs are determined. The neutral CH3I, CH2I2, C2H5I, iso-C3H7I, n-C3H7I, n-C4H9I, 2-C4H9I, n-C5H11I, 2-C5H11I, and 3-C5H11I have been chosen because these compounds are of atmospheric and environmental importance in the field of safety of nuclear plant reactors. Theoretical ion-molecule collision rate coefficients were determined using the Su and Chesnavich theory based on parametrized trajectory calculations. The proton affinity, ionization energy, dipole moment, and polarizability values of the neutral molecules were determined from density functional theory and coupled-cluster calculations. The newly calculated rate constants facilitate the use of the CI mass spectrometry in the atmospheric quantification of selected VIOCs.
机译：短链挥发性碘化有机化合物（VIOCs）在许多领域具有重要意义，包括与核电站安全相关的大气化学，农业和环境化学。如果已知化学电离（CI）反应速率系数，则质子转移反应质谱（PTR-MS）允许VIOC的快速，灵敏和在线定量。在这项工作中，确定了具有选定的大气重要的短链Vioc的散氢离子（H3O +）和氧离子（O 2+）反应的理论CI速率系数。选择中性CH 3 I，CH 2 I2，C 2 H 5 I，ISO-C3H7I，N-C3H7I，N-C4H9I，2-C4H9I，N-C5H11i，2-C5H11i和3-C5H11i，因为这些化合物具有大气和环境重要性核植物反应堆安全领域。基于参数化轨迹计算，使用SU和Chesnavich理论确定理论离子分子碰撞速率系数。中性分子的质子亲和力，电离能量，偶极力矩和极化性值由密度函数理论和耦合簇计算确定。新计算的速率常数有助于在所选VIOC的大气定量中使用CI质谱。

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