Structure and fragmentation of doubly ionized HNCS

被引：1

作者：

Wallner, Mans ^{[1
]}

Olsson, Emelie ^{[1
]}

Idebohn, Veronica ^{[1
]}

Parriani, Marco ^{[1
]}

Squibb, Richard J. ^{[1
]}

Lundberg, Sven ^{[1
]}

Cole, Daniel ^{[1
]}

Falcinelli, Stefano ^{[2
]}

Stranges, Stefano ^{[3
]}

Brunetti, Bruno ^{[4
]}

Dyke, John M. ^{[5
]}

Nyman, Gunnar ^{[6
]}

Eland, John H. D. ^{[1
,7
]}

Hochlaf, Majdi ^{[8
]}

Feifel, Raimund ^{[1
]}

机构：

[1] Univ Gothenburg, Dept Phys, Origovagen 6B, S-41258 Gothenburg, Sweden

[2] Univ Perugia, Dept Civil & Environm Engn, Via G Duranti 93, I-06125 Perugia, Italy

[3] CNR Ist Officina Mat IOM, Lab TASC, I-34149 Trieste, Italy

[4] Univ Sapienza, Dipartimento Chim & Tecnol Farm, I-00185 Rome, Italy

[5] Univ Southampton, Sch Chem, Southampton SO17 1BJ, Hants, England

[6] Univ Gothenburg, Dept Chem & Mol Biol, Box 462, S-40530 Gothenburg, Sweden

[7] Univ Oxford, Dept Chem, Phys & Theoret Chem Lab, South Parks Rd, Oxford OX1 3QZ, England

[8] Univ Gustave Eiffel, COSYS, IMSE, 5 Bd Descartes, F-77454 Champs Sur Marne, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2024年 / 161卷 / 04期

基金：

瑞典研究理事会;

关键词：

CORRELATED MOLECULAR CALCULATIONS; LYING ELECTRONIC STATES; GAUSSIAN-BASIS SETS; DOUBLE-IONIZATION; ATOMS ALUMINUM; SPECTRA; ACID; HCNS;

D O I：

10.1063/5.0215722

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Double ionization spectra of isothiocyanic acid (HNCS) have been measured using multi-electron and multi-ion coincidence techniques combined with high-level theoretical calculations. The adiabatic double ionization energy of HNCS is found at 27.1 +/- 0.1 eV and is associated with the formation of the X 3A '' ground state of HNCS2+. The characteristics of different dissociation channels are examined and compared to the results of electronic structure calculations obtained by systematically elongating the three bonds H-NCS, HN-CS, and HNC-S. For instance, the adiabatic double ionization energy of the NCS fragment is deduced to be 30.95 +/- 0.5 eV. In addition, the C+ and NS+ dissociation channels are of particular interest, possibly indicating the involvement of a structural rearrangement process upon doubly ionizing HNCS.

引用

页数：9

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