Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (upsilon=0 5, j=0,3,6,9) -> HCl+F and HF+Cl, at E-rel=0.5-20 kcal/mol
文献类型：期刊论文
| 作者 | Chao (Wu), Victor Wei-Keh1,2,3 |
| 刊名 | chinese physics b
 |
| 出版日期 | 2013-10-01 |
| 卷号 | 22期号:10 |
| 关键词 | quasi-classical trajectory calculation integral cross section alignment TRV enhancement |
| 英文摘要 | quasi-classical trajectory calculations of the title reactions h + clf (v = 0-5, j = 0,3,6,9) -> hcl + f and h + clf (v = 0-5, j = 0,3,6,9) -> hf + cl at e-rel = 0.5 kcal/mol-20 kcal/mol on ground potential energy surface dhtsn of 1 (2)a' [m. p. deskevich, m. y. hayes, k. takahashi, r. t. skodje and d. j. nesbitt, j. chem. phys. 124, 224303 (2006)] are performed. potential energy surfaces derived from dhtsn for the title reactions are obtained, and compared with that of dhtsn for the reaction f + hcl -> hf + cl. both potential energy surfaces have an early barrier pattern. integral cross sections and alignments of product molecules hcl and hf dependent on the internal energy states v and j of reactant molecule clf are obtained and compared. translational, vibrational, and rotational energy specific translational enhancements of the reactant molecule clf of the title reactions are found. reaction mechanisms of the title reactions according to the respective potential energy contours are further found and explained. reasons of simultaneous translational and vibrational enhancements are clarified. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, multidisciplinary |
| 研究领域[WOS] | physics |
| 关键词[WOS] | potential-energy surface ; monte carlo calculations ; classical trajectory calculations ; deuterium-isotope variants ; quantum wave-packet ; reaction dynamics ; statistical computation ; reaction probabilities ; product alignment ; reactions a&bc |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000326616700025 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/137663]  |
| 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.Natl Kaohsiung Univ Appl Sci, Dept Chem & Mat Engn, Kaohsiung 80782, Taiwan 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Grp 1101, Dalian 116023, Peoples R China 3.Victor Basic Res Lab eV, D-33602 Bielefeld, Germany |
| 推荐引用方式 GB/T 7714 | Chao . Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (upsilon=0 5, j=0,3,6,9) -> HCl+F and HF+Cl, at E-rel=0.5-20 kcal/mol[J]. chinese physics b,2013,22(10). |
| APA | Chao .(2013).Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (upsilon=0 5, j=0,3,6,9) -> HCl+F and HF+Cl, at E-rel=0.5-20 kcal/mol.chinese physics b,22(10). |
| MLA | Chao ."Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (upsilon=0 5, j=0,3,6,9) -> HCl+F and HF+Cl, at E-rel=0.5-20 kcal/mol".chinese physics b 22.10(2013). |
入库方式： OAI收割
来源：大连化学物理研究所
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