Theoretical Study of FH2- Electron Photodetachment Spectra on New Ab Initio Potential Energy Surfaces
文献类型：期刊论文
| 作者 | Yu, Dequan1,4,5; Chen, Jun1,5; Cong, Shulin4; Sun, Zhigang1,2,3,5 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2015-12-17 |
| 卷号 | 119期号:50页码:12193-12208 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.5b06153 |
| 文献子类 | Article |
| 英文摘要 | The FH2- anion has a stable structure that resembles a configuration in the vicinity of the transition state for neutral reaction F + H-2 -> HF + H. Electron photo detachment spectra of the FH2- anion reveal the neutral reaction dynamics in the critical transition-state region. Accurate quantum dynamics simulations of the photodetachment spectra using highly accurate new ab initio potential energy surfaces for both anionic and neutral FH2 are performed and compared with all available experimental results. The results provide reliable interpretations for the experimental observations of FH2- photoelectron detachment and reveal a detailed picture of the molecular dynamics around the transition state of the F + H-2 reaction. The latest high-resolution photoelectron detachment spectra [Kim et al. Science, 2015, 349, 510-513] confirm the high accuracy of our new potential energy surface for describing the resonance-enhanced reactivity of the neutral F + H-2 reaction. |
| WOS关键词 | TRANSITION-STATE SPECTROSCOPY ; F PLUS HD ; BIMOLECULAR CHEMICAL-REACTIONS ; NEGATIVE-ION PHOTODETACHMENT ; QUANTUM REACTIVE SCATTERING ; F+H-2 REACTION ; DYNAMICAL RESONANCES ; MOLECULAR-BEAM ; PHOTOELECTRON-SPECTROSCOPY ; CLASSICAL DYNAMICS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000366881000027 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/171556]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Cong, Shulin |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Sci & Technol China, Frontier Ctr Quantum Sci & Technol 2011, Hefei 230026, Peoples R China 3.Univ Sci & Technol China, Ctr Adv Chem Phys, Hefei 230026, Peoples R China 4.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China 5.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Dequan,Chen, Jun,Cong, Shulin,et al. Theoretical Study of FH2- Electron Photodetachment Spectra on New Ab Initio Potential Energy Surfaces[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015,119(50):12193-12208. |
| APA | Yu, Dequan,Chen, Jun,Cong, Shulin,&Sun, Zhigang.(2015).Theoretical Study of FH2- Electron Photodetachment Spectra on New Ab Initio Potential Energy Surfaces.JOURNAL OF PHYSICAL CHEMISTRY A,119(50),12193-12208. |
| MLA | Yu, Dequan,et al."Theoretical Study of FH2- Electron Photodetachment Spectra on New Ab Initio Potential Energy Surfaces".JOURNAL OF PHYSICAL CHEMISTRY A 119.50(2015):12193-12208. |
入库方式： OAI收割
来源：大连化学物理研究所
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