KMS of Xinjiang Astronomical Observatory, CAS
| Towards a reliable prediction of the infrared spectra of cosmic fullerenes and their derivatives in the JWST era | |
Xu, Jianzhi1; Li, Aigen2; Li, Xiaohu3 ; Hou, Gao-Lei1
| |
| 2023-10-01 | |
| Source Publication | MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
 |
| ISSN | 0035-8711 |
| Volume | 525Issue:2Pages:3061-3074 |
| Contribution Rank | 3 |
| Abstract | 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. |
| Keyword | astrochemistry molecular data ISM: molecules infrared: ISM |
| DOI | 10.1093/mnras/stad2335 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | MOLECULAR-ORBITAL METHODS ; GAUSSIAN-TYPE BASIS ; VIBRATIONAL FREQUENCIES ; BASIS-SETS ; DENSITY FUNCTIONALS ; C-60 FULLERENES ; SPLIT-VALENCE ; RAMAN-SPECTRA ; C-70 ; CIRCUMSTELLAR |
| Funding Project | 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 Research Area | Astronomy & Astrophysics |
| WOS Subject | Astronomy & Astrophysics |
| WOS ID | WOS:001186725600035 |
| Publisher | OXFORD UNIV PRESS |
| Funding Organization | 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 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.xao.ac.cn/handle/45760611-7/5938 |
| Collection | 中国科学院新疆天文台 |
| Corresponding Author | Hou, Gao-Lei |
| Affiliation | 1.Xi An Jiao Tong Univ, MOE Key Lab Non Equilibrium Synth & Modulat Conde, Sch Phys, Xian 710049, Shaanxi, Peoples R China 2.Univ Missouri, Dept Phys & Astron, Columbia, MO 65211 USA 3.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Xinjiang, Peoples R China |
| Recommended Citation 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. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| Xu-2023-Towards a re（2197KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment