Study on photodissociation spectra and decay pathways of gas-phase PdCl3– and PdCl2– anions by electrospray ionization mass spectrometry and MRCI calculation

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-11-03 DOI:10.1016/j.cplett.2024.141736

Masahiro Koyama , Yuzuru Kurosaki , Satoru Muramatsu , Morihisa Saeki , Yoshiya Inokuchi

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Abstract

We investigate photodissociation of the gas-phase palladium complex anions, Pd(II)Cl₃^- and Pd(I)Cl₂^-, both experimentally and theoretically. Visible photodissociation mass spectrometry reveals that the main dissociation channels differ for Pd(II)Cl₃^- and Pd(I)Cl₂^-; the former yields neutral chlorine atom (Pd(I)Cl₂^- + Cl) whereas the latter affords chloride anion (Pd(I)Cl + Cl^-). Absorption spectrum and photodissociation channels are predicted using the MRCI method. The observed absorption spectrum and dissociation product for Pd(II)Cl₃^- agree with the MRCI calculation, whereas those for Pd(I)Cl₂^- do not, which suggests that some relaxation process such as internal conversion significantly contributes to the photodissociation of Pd(I)Cl₂^-.

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通过电喷雾离子化质谱和 MRCI 计算研究气相 PdCl3- 和 PdCl2- 阴离子的光解离谱和衰变途径

我们从实验和理论两方面研究了气相钯络阴离子 Pd(II)Cl3- 和 Pd(I)Cl2- 的光解离。可见光光解质谱显示，Pd(II)Cl3- 和 Pd(I)Cl2- 的主要解离通道不同；前者产生中性氯原子（Pd(I)Cl2- + Cl），而后者产生氯阴离子（Pd(I)Cl + Cl-）。利用 MRCI 方法预测了吸收光谱和光解离通道。观察到的 Pd(II)Cl3- 的吸收光谱和解离产物与 MRCI 计算结果一致，而 Pd(I)Cl2- 的吸收光谱和解离产物与 MRCI 计算结果不一致，这表明某些弛豫过程（如内部转换）在 Pd(I)Cl2- 的光解离过程中起了重要作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.