Theoretical studies of product polarization and state distributions of the H+HCl reaction
文献类型：期刊论文
| 作者 | Chen, MD; Han, KL; Lou, NQ |
| 刊名 | chemical physics
 |
| 出版日期 | 2002-10-15 |
| 卷号 | 283期号:3页码:463-472 |
| 英文摘要 | the angular momentum polarization and rotational state distributions of the h-2 and hcl products from the h + hcl reaction are calculated at a relative translational energy of 1.6 ev by using quasiclassical trajectories on two potential energy surfaces, one from g3 surface [t.c. allison et al., j. phys. chem. 100 (1996) 13575], and the other from bw2 surface [w. bian, h.-j. werner, j. chem. phys. 112 (2000) 220]. product rotational distributions obtained on the g3 potential energy surface (pes) are much closer to the experimental results (p.m. aker et al., j. chem. phys. 90 (1989) 4795; j. chem. phys. 90 (1989) 4809) than the distributions calculated on the bw2 pes. the distributions of p(phi(r)) for the h-2 and hcl products obtained on the g3 pes are similar, whereas the rotational alignment effect of the h-2 product is stronger than that of the hcl product. in contrast to the polarization distributions obtained on the g3 pes, the rotational alignment effect of the two products calculated on the bw2 pes is similar. however, the abstraction reaction is dominated by out-of-plane mechanisms, while the exchange reaction is dominated by in-plane mechanisms. the significant difference of the product rotational polarization obtained on the g3 and bw2 pess implies that the studies of the dynamical stereochemistry can provide a sensitive test for the accuracy of the pes. (c) 2002 elsevier science b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | potential-energy surface ; initiated bimolecular reactions ; angular-momentum polarization ; vibrationally excited methane ; differential cross-sections ; dependent quantum dynamics ; chlorine atom reaction ; ev collision energy ; rotational polarization ; chemical-reactions |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000178648100006 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/83855]  |
| 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 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, MD,Han, KL,Lou, NQ. Theoretical studies of product polarization and state distributions of the H+HCl reaction[J]. chemical physics,2002,283(3):463-472. |
| APA | Chen, MD,Han, KL,&Lou, NQ.(2002).Theoretical studies of product polarization and state distributions of the H+HCl reaction.chemical physics,283(3),463-472. |
| MLA | Chen, MD,et al."Theoretical studies of product polarization and state distributions of the H+HCl reaction".chemical physics 283.3(2002):463-472. |
入库方式： OAI收割
来源：大连化学物理研究所
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