Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets
文献类型：期刊论文
| 作者 | Zhao, Bin1,2,3; Sun, Zhigang1,2; Guo, Hua3 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2014-06-21 |
| 卷号 | 140期号:23页码:234110 |
| 通讯作者 | 孙志刚 ; 郭华 |
| 英文摘要 | a recently proposed transition-state wave packet method [r. welsch, f. huarte-larranaga, and u. manthe, j. chem. phys. 136, 064117 (2012)] provides an efficient and intuitive framework to study reactive quantum scattering at the state-to-state level. it propagates a few transition-state wave packets, defined by the eigenfunctions of the low-rank thermal flux operator located near the transition state, into the asymptotic regions of the reactant and product arrangement channels separately using the corresponding jacobi coordinates. the entire s-matrix can then be assembled from the corresponding flux-flux cross-correlation functions for all arrangement channels. since the transition-state wave packets can be defined in a relatively small region, its transformation into either the reactant or product jacobi coordinates is accurate and efficient. furthermore, the grid/basis for the propagation, including the maximum helicity quantum number k, is much smaller than that required in conventional wave packet treatments of state-to-state reactive scattering. this approach is implemented for atom-diatom reactions using a time-dependent wave packet method and applied to the h + d-2 reaction with all partial waves. excellent agreement with benchmark integral and differential cross sections is achieved. (c) 2014 aip publishing llc. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | cumulative reaction probability ; time-dependent hartree ; discrete variable representation ; thermal rate constants ; chemical-reactions ; bimolecular reactions ; schrodinger-equation ; quantum scattering ; eigenvalue problem ; reaction-rates |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000337886200013 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/144293]  |
| 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 |
| 作者单位 | 1.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA |
| 推荐引用方式 GB/T 7714 | Zhao, Bin,Sun, Zhigang,Guo, Hua. Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets[J]. journal of chemical physics,2014,140(23):234110. |
| APA | Zhao, Bin,Sun, Zhigang,&Guo, Hua.(2014).Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets.journal of chemical physics,140(23),234110. |
| MLA | Zhao, Bin,et al."Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets".journal of chemical physics 140.23(2014):234110. |
入库方式： OAI收割
来源：大连化学物理研究所
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