Towards a reliable prediction of the infrared spectra of cosmic fullerenes and their derivatives in the JWST era
文献类型：期刊论文
| 作者 | Xu, Jianzhi3; Li, Aigen2; Li, Xiaohu1 ; Hou, Gao-Lei3
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| 刊名 | MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
 |
| 出版日期 | 2023-10-01 |
| 卷号 | 525期号:2页码:3061-3074 |
| 关键词 | astrochemistry molecular data ISM: molecules infrared: ISM |
| ISSN号 | 0035-8711 |
| DOI | 10.1093/mnras/stad2335 |
| 产权排序 | 3 |
| 英文摘要 | Fullerenes, including C-60, C-70, and C-60(+), are widespread in space through their characteristic infrared vibrational features (C-60(+) also reveals its presence in the interstellar medium through its electronic transitions) and offer great insights into carbon chemistry and stellar evolution. The potential existence of fullerene-related species in space has long been speculated and recently put forward by a set of laboratory experiments of C-60(+), C60H+, C60O+, C60OH+, C70H+, and [C-60-Metal](+) complexes. The advent of the JWST provides a unique opportunity to search for these fullerene-related species in space. To facilitate JWST search, analysis, and interpretation, accurate knowledge of their vibrational properties is essential. Here, we compile a VibFullerene database and conduct a systematic theoretical study on those species. We derive a set of range-specific scaling factors for vibrational frequencies to account for the deficiency of density functional theory calculations in predicting accurate frequencies. Scaling factors with low root-mean-square and median errors for the frequencies are obtained, and their performance is evaluated, from which the best-performing methods are recommended for calculating the infrared spectra of fullerene derivatives that balance the accuracy and the computational cost. Finally, the recommended vibrational frequencies and intensities of fullerene derivatives are presented for future JWST detection. |
| WOS关键词 | MOLECULAR-ORBITAL METHODS ; GAUSSIAN-TYPE BASIS ; VIBRATIONAL FREQUENCIES ; BASIS-SETS ; DENSITY FUNCTIONALS ; C-60 FULLERENES ; SPLIT-VALENCE ; RAMAN-SPECTRA ; C-70 ; CIRCUMSTELLAR |
| 资助项目 | National Natural Science Foundation of China[92261101] ; Innovation Capability Support Program of Shaanxi Province[2023-CX-TD-49] ; 'Young Talent Support Plan' of Xi'an Jiaotong University ; 'Excellent Overseas Young Scientist Program', 'Selective Funding Project for Overseas Student Scientific and Technological Activities' of Shaanxi province, China ; Fundamental Research Funds for Central Universities, China ; NASA[80NSSC19K0572] ; NASA[80NSSC19K0701] ; Research Foundation-Flanders (FWO) ; Flemish Government-department EWI |
| WOS研究方向 | Astronomy & Astrophysics |
| 语种 | 英语 |
| WOS记录号 | WOS:001186725600035 |
| 出版者 | OXFORD UNIV PRESS |
| 资助机构 | National Natural Science Foundation of China ; Innovation Capability Support Program of Shaanxi Province ; 'Young Talent Support Plan' of Xi'an Jiaotong University ; 'Excellent Overseas Young Scientist Program', 'Selective Funding Project for Overseas Student Scientific and Technological Activities' of Shaanxi province, China ; Fundamental Research Funds for Central Universities, China ; NASA ; Research Foundation-Flanders (FWO) ; Flemish Government-department EWI |
| 源URL | [http://ir.xao.ac.cn/handle/45760611-7/5937]  |
| 专题 | 研究单元未命名 |
| 通讯作者 | Hou, Gao-Lei |
| 作者单位 | 1.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Xinjiang, Peoples R China 2.Univ Missouri, Dept Phys & Astron, Columbia, MO 65211 USA 3.Xi An Jiao Tong Univ, MOE Key Lab Non Equilibrium Synth & Modulat Conde, Sch Phys, Xian 710049, Shaanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, Jianzhi,Li, Aigen,Li, Xiaohu,et al. Towards a reliable prediction of the infrared spectra of cosmic fullerenes and their derivatives in the JWST era[J]. MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY,2023,525(2):3061-3074. |
| APA | Xu, Jianzhi,Li, Aigen,Li, Xiaohu,&Hou, Gao-Lei.(2023).Towards a reliable prediction of the infrared spectra of cosmic fullerenes and their derivatives in the JWST era.MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY,525(2),3061-3074. |
| MLA | Xu, Jianzhi,et al."Towards a reliable prediction of the infrared spectra of cosmic fullerenes and their derivatives in the JWST era".MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 525.2(2023):3061-3074. |
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来源：新疆天文台
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