A.J. Barclay , A.R.W. McKellar , A. Pietropolli Charmet , N. Moazzen-Ahmadi
{"title":"CS2 三聚体新异构体的光谱观测和 ab initio 计算","authors":"A.J. Barclay , A.R.W. McKellar , A. Pietropolli Charmet , N. Moazzen-Ahmadi","doi":"10.1016/j.jms.2024.111899","DOIUrl":null,"url":null,"abstract":"<div><p>We report spectroscopic observation and theoretical calculations of a new isomer of (CS<sub>2</sub>)<sub>3</sub> as observed in the regions of the ν<sub>3</sub> fundamental band of CS<sub>2</sub> (6.5 μm) and the ν<sub>1</sub> + ν<sub>3</sub> combination band (4.5 μm), using tunable laser sources and a pulsed supersonic slit-jet. The previously observed CS<sub>2</sub> trimer has a barrel-shaped structure with three equivalent monomers and <em>D</em><sub>3</sub> symmetry. The new isomer consists of a staggered parallel “dimer pair” of equivalent CS<sub>2</sub> monomers with a third CS<sub>2</sub> monomer sitting “on top”, similar to the known non-cyclic CO<sub>2</sub> trimer. This structure has <em>C</em><sub>2</sub> rotational symmetry corresponding to the <em>b</em> inertial axis of the trimer, as proven by observed nuclear spin statistics. <em>Ab initio</em> calculations correctly give the two observed isomer structures and indicate that they lie very close in binding energy.</p></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":1.4000,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0022285224000262/pdfft?md5=e2866be731d3b8c41008cac8033764e3&pid=1-s2.0-S0022285224000262-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Spectroscopic observation and ab initio calculations of a new isomer of the CS2 trimer\",\"authors\":\"A.J. Barclay , A.R.W. McKellar , A. Pietropolli Charmet , N. Moazzen-Ahmadi\",\"doi\":\"10.1016/j.jms.2024.111899\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>We report spectroscopic observation and theoretical calculations of a new isomer of (CS<sub>2</sub>)<sub>3</sub> as observed in the regions of the ν<sub>3</sub> fundamental band of CS<sub>2</sub> (6.5 μm) and the ν<sub>1</sub> + ν<sub>3</sub> combination band (4.5 μm), using tunable laser sources and a pulsed supersonic slit-jet. The previously observed CS<sub>2</sub> trimer has a barrel-shaped structure with three equivalent monomers and <em>D</em><sub>3</sub> symmetry. The new isomer consists of a staggered parallel “dimer pair” of equivalent CS<sub>2</sub> monomers with a third CS<sub>2</sub> monomer sitting “on top”, similar to the known non-cyclic CO<sub>2</sub> trimer. This structure has <em>C</em><sub>2</sub> rotational symmetry corresponding to the <em>b</em> inertial axis of the trimer, as proven by observed nuclear spin statistics. <em>Ab initio</em> calculations correctly give the two observed isomer structures and indicate that they lie very close in binding energy.</p></div>\",\"PeriodicalId\":16367,\"journal\":{\"name\":\"Journal of Molecular Spectroscopy\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2024-03-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S0022285224000262/pdfft?md5=e2866be731d3b8c41008cac8033764e3&pid=1-s2.0-S0022285224000262-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Spectroscopy\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022285224000262\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Spectroscopy","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022285224000262","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}
Spectroscopic observation and ab initio calculations of a new isomer of the CS2 trimer
We report spectroscopic observation and theoretical calculations of a new isomer of (CS2)3 as observed in the regions of the ν3 fundamental band of CS2 (6.5 μm) and the ν1 + ν3 combination band (4.5 μm), using tunable laser sources and a pulsed supersonic slit-jet. The previously observed CS2 trimer has a barrel-shaped structure with three equivalent monomers and D3 symmetry. The new isomer consists of a staggered parallel “dimer pair” of equivalent CS2 monomers with a third CS2 monomer sitting “on top”, similar to the known non-cyclic CO2 trimer. This structure has C2 rotational symmetry corresponding to the b inertial axis of the trimer, as proven by observed nuclear spin statistics. Ab initio calculations correctly give the two observed isomer structures and indicate that they lie very close in binding energy.
期刊介绍：
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
