Spectroscopic constants and anharmonic force field of thiocarbonyl thioketen and its isomers: A theoretical study
文献类型：期刊论文
| 作者 | Pang, Weixiu1,2; Sun, Yunbin1,2; Zhao, Jianjun1,2; Song, Xiaomin3,4; Wang, Meishan5,6 |
| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2025-08-01 |
| 卷号 | 38期号:4页码:457-470 |
| 关键词 | Anharmonic force field Spectroscopic constants Molecular structures Thiocarbonyl thioketen |
| ISSN号 | 1674-0068 |
| DOI | 10.1063/1674-0068/cjcp2404055 |
| 产权排序 | 3 |
| 英文摘要 | The interstellar medium molecule thiocarbonyl thioketen, H2CCS, has several stable isomers and has received considerable attention of astronomical observation in recent years. The positions of H, C, and S atoms of three isomers lead to diverse dipole moments and spectroscopic constants. The anharmonic force field and spectroscopic constants of thiocarbonyl thioketen and its isomers are calculated using MP2, B3LYP, and CCSD(T) methods employing correlation consistent basis sets. Molecule structures, rotational spectroscopic constants, and fundamental frequencies are compared with the available experimental data for thiocarbonyl thioketen. Ro-vibrational interaction constants, anharmonic constants, cubic and quartic force constants are predicted for thiocarbonyl thioketen. In addition, some rotational and vibrational spectroscopic parameters are predicted with the same level of theory for thioacetylene, HCCSH, and thiirene, (CH)(2)S. The predic-tions of these spectroscopic constants are expected to guide the future astronomical observation and high resolution experimental work for C2H2S isomers. |
| WOS关键词 | CORRELATED MOLECULAR CALCULATIONS ; NORMAL-COORDINATE ANALYSIS ; GAUSSIAN-BASIS SETS ; VIBRATIONAL-SPECTRA ; IR-SPECTRA ; THIIRENE ; INTERSTELLAR ; SPECTROMETER ; DISCOVERY ; THIIRANE |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001576814900002 |
| 出版者 | CHINESE PHYSICAL SOC |
| 源URL | [http://ir.xao.ac.cn/handle/45760611-7/8169]  |
| 专题 | 研究单元未命名 |
| 通讯作者 | Sun, Yunbin |
| 作者单位 | 1.Baotou Teachers Coll, Sch Phys Sci & Technol, Baotou 014030, Peoples R China 2.Baotou Teachers Coll, Key Lab Magnetism & Magnet Mat Univ Inner Mongolia, Baotou 014030, Peoples R China 3.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China 4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 5.Ludong Univ, Sch Integrated Circuits, Yantai 264025, Peoples R China 6.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China |
| 推荐引用方式 GB/T 7714 | Pang, Weixiu,Sun, Yunbin,Zhao, Jianjun,et al. Spectroscopic constants and anharmonic force field of thiocarbonyl thioketen and its isomers: A theoretical study[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2025,38(4):457-470. |
| APA | Pang, Weixiu,Sun, Yunbin,Zhao, Jianjun,Song, Xiaomin,&Wang, Meishan.(2025).Spectroscopic constants and anharmonic force field of thiocarbonyl thioketen and its isomers: A theoretical study.CHINESE JOURNAL OF CHEMICAL PHYSICS,38(4),457-470. |
| MLA | Pang, Weixiu,et al."Spectroscopic constants and anharmonic force field of thiocarbonyl thioketen and its isomers: A theoretical study".CHINESE JOURNAL OF CHEMICAL PHYSICS 38.4(2025):457-470. |
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来源：新疆天文台
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