Dynamical resonances in F + H-2/HD reaction scattering
文献类型：期刊论文
| 作者 | Li, Xueming1,2,3; Sun, Zhigang1,2 |
| 刊名 | THEORETICAL CHEMISTRY ACCOUNTS
 |
| 出版日期 | 2018-01-18 |
| 卷号 | 137期号:2 |
| 关键词 | Reactive Resonance Quantum Reaction Dynamics Time-dependent Wave Packet Method |
| ISSN号 | 1432-881X |
| DOI | 10.1007/s00214-018-2198-z |
| 文献子类 | Article |
| 英文摘要 | A 3D quantum time-dependent wave packet method using reactant Jacobi coordinate for calculating reactive resonance wave functions was applied to investigate the F + H-2/HD -> HF + H/D reactive resonances. By transforming the scattering resonance wave function into product Jacobi coordinates and calculating the 1D rovibrational resonance potential curves using the adiabatic bender model, the nature of the resonances was clearly deciphered. It was found that the resonances without rotational excitations enhance the reactivity; however, the resonances with rotational excitations depress the reactivity significantly. The difficulty for time-dependent method for efficiently describing the F + H-2/HD at energies around reactive resonances is explained. The collision-energy-dependent differential cross sections around the dynamical resonance states are presented for revealing the effects of reactive resonances to the observables in a molecular crossed-beams experiment. |
| WOS关键词 | POTENTIAL-ENERGY SURFACE ; QUANTUM REACTIVE SCATTERING ; TRANSITION-STATE SPECTROSCOPY ; COMPLEX ABSORBING POTENTIALS ; F+H-2 REACTION ; REACTION PROBABILITIES ; CROSS-SECTIONS ; MOLECULAR-BEAM ; ATOM REACTION ; PLUS HD |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000423314900001 |
| 出版者 | SPRINGER |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168658]  |
| 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 | Sun, Zhigang |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Xueming,Sun, Zhigang. Dynamical resonances in F + H-2/HD reaction scattering[J]. THEORETICAL CHEMISTRY ACCOUNTS,2018,137(2). |
| APA | Li, Xueming,&Sun, Zhigang.(2018).Dynamical resonances in F + H-2/HD reaction scattering.THEORETICAL CHEMISTRY ACCOUNTS,137(2). |
| MLA | Li, Xueming,et al."Dynamical resonances in F + H-2/HD reaction scattering".THEORETICAL CHEMISTRY ACCOUNTS 137.2(2018). |
入库方式： OAI收割
来源：大连化学物理研究所
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