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双电离二硒化碳的电子结构与命运的表征

Characterization of the electronic structure and fate of doubly ionized carbon diselenide.

作者信息

Parriani Marco, Olsson Emelie, Daver Ideböhn Veronica, Wallner Måns, Squibb Richard J, Nyman Gunnar, Falcinelli Stefano, Eland John H D, Hochlaf Majdi, Feifel Raimund

机构信息

Department of Civil and Environmental Engineering, University of Perugia, Via G. Duranti 93, 06125, Perugia, Italy.

Department of Physics, University of Gothenburg, Origovägen 6B, 412 58, Gothenburg, Sweden.

出版信息

Sci Rep. 2025 Feb 24;15(1):6664. doi: 10.1038/s41598-025-90637-5.

Abstract

Single photon double ionization of carbon diselenide ([Formula: see text]) has been investigated by means of multi-particle coincidence techniques. The interpretation of the experimental spectra is helped by post-Hartree-Fock computations at the Coupled Clusters and Multi-Reference Configuration-Interaction levels to determine the energetics and electronic state potentials of [Formula: see text] and its fragments. The lowest experimental double ionization energy of [Formula: see text] has been found to be 24.68 ± 0.20 eV, reflecting the [Formula: see text] ground state, and is in agreement with the theoretical vertical double ionization energy of 24.41 eV. Several fragmentation channels are reported including experimental appearance energies and kinetic energy releases in comparison to theoretical results on their characteristics. In particular, we identify several purely repulsive, Coulomb explosion fragmentation channels.

摘要

利用多粒子符合技术研究了二硒化碳([化学式:见原文])的单光子双电离。通过耦合簇和多参考组态相互作用水平的后哈特里 - 福克计算,有助于解释实验光谱,以确定[化学式:见原文]及其碎片的能量学和电子态势能。已发现[化学式:见原文]的最低实验双电离能为24.68±0.20 eV,反映了[化学式:见原文]基态,并且与理论垂直双电离能24.41 eV一致。报告了几个碎裂通道,包括实验出现能和动能释放,并与关于它们特征的理论结果进行了比较。特别是,我们识别出几个纯排斥性的库仑爆炸碎裂通道。

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