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镝+氧→氧化二镝+电子化学电离反应热化学和氧化镝、碳化物、硫化物、二氧化物和亚砜阳离子键能的导向离子束研究。

Guided Ion Beam Studies of the Dy + O → DyO + e Chemi-ionization Reaction Thermochemistry and Dysprosium Oxide, Carbide, Sulfide, Dioxide, and Sulfoxide Cation Bond Energies.

机构信息

Department of Chemistry, University of Utah, 315 S. 1400 E. Rm 2020, Salt Lake City, Utah84112, United States.

出版信息

J Phys Chem A. 2023 Jan 12;127(1):169-180. doi: 10.1021/acs.jpca.2c07638. Epub 2022 Dec 23.

Abstract

Guided ion beam tandem mass spectrometry (GIBMS) was used to measure the kinetic energy dependent product ion cross sections for reactions of the lanthanide metal dysprosium cation (Dy) with O, SO, and CO and reactions of DyO with CO, O, and Xe. DyO is formed through an exothermic process when Dy reacts with O, whereas all other processes observed are found to be endothermic. The kinetic energy dependences of these cross sections were analyzed to yield 0 K bond dissociation energies (BDEs) for DyO, DyC, DyS, DyO, and DySO. The 0 K BDE for DyO is determined to be 5.60 ± 0.02 eV from the weighted average of six independent thresholds, which are dominated by the slightly endothermic reaction of Dy with SO. Combined with the well-established Dy ionization energy (IE), this value indicates that the chemi-ionization reaction, Dy + O → DyO + e, is endothermic by 0.33 ± 0.02 eV. Theoretical BDEs for Dy-O, Dy-C, Dy-S, ODy-O, and Dy-SO were calculated at several levels of theory and basis sets for comparison with experiment with reasonable agreement achieved.

摘要

导向离子束串联质谱(GIBMS)被用于测量镝阳离子(Dy)与 O、SO 和 CO 的反应以及 DyO 与 CO、O 和 Xe 的反应中产物离子的动能相关的截面。Dy 与 O 反应时形成放热的 DyO,而观察到的所有其他过程都是吸热的。对这些截面的动能依赖性进行了分析,得出了 DyO、DyC、DyS、DyO 和 DySO 的 0 K 键离解能(BDE)。通过六个独立阈值的加权平均值,确定 DyO 的 0 K BDE 为 5.60 ± 0.02 eV,这主要由 Dy 与 SO 的略微吸热反应主导。结合已确立的 Dy 电离能(IE),这一值表明 Dy + O → DyO + e 的化学离解反应是吸热的,吸热值为 0.33 ± 0.02 eV。在几个理论水平和基组上计算了 Dy-O、Dy-C、Dy-S、ODy-O 和 Dy-SO 的理论 BDE,与实验结果进行了比较,取得了合理的一致性。

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