Quasiclassical Trajectory Study of the C(D-1) + H-2 -> CH plus H Reaction on a New Global ab Initio Potential Energy Surface
文献类型：期刊论文
| 作者 | Wu, Ying1,2; Zhang, Chunfang1,2; Cao, Jianwei1; Bian, Wensheng1 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2014-06-19 |
| 卷号 | 118期号:24页码:4235-4242 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp504411j |
| 英文摘要 | Quasiclassical trajectory (QCT) calculations have been performed on a new global ab initio potential energy surface (PES) for the singlet ground state (1(1)A') of the CH2 reactive system. Our new PES can give a very good description of the well and asymptote regions, and particularly regions around conical intersections (CIs) and of van der Waals (vdW) interactions. The integral cross sections, differential cross sections, and product rovibrational state distributions for the C(D-1) + H-2 -> CH + H reaction have been investigated in a wide range of collision energies. The present integral cross sections are much larger than the previous QCT results at low collision energies, which can be attributed to the differences of the PESs in the regions around the CIs and vdW complexes. The thermal rate coefficients in the temperature range 200-1500 K have also been calculated and very good agreement with experiment is obtained. |
| 语种 | 英语 |
| WOS记录号 | WOS:000337784000001 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/50879]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Cao, Jianwei |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Ying,Zhang, Chunfang,Cao, Jianwei,et al. Quasiclassical Trajectory Study of the C(D-1) + H-2 -> CH plus H Reaction on a New Global ab Initio Potential Energy Surface[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(24):4235-4242. |
| APA | Wu, Ying,Zhang, Chunfang,Cao, Jianwei,&Bian, Wensheng.(2014).Quasiclassical Trajectory Study of the C(D-1) + H-2 -> CH plus H Reaction on a New Global ab Initio Potential Energy Surface.JOURNAL OF PHYSICAL CHEMISTRY A,118(24),4235-4242. |
| MLA | Wu, Ying,et al."Quasiclassical Trajectory Study of the C(D-1) + H-2 -> CH plus H Reaction on a New Global ab Initio Potential Energy Surface".JOURNAL OF PHYSICAL CHEMISTRY A 118.24(2014):4235-4242. |
入库方式： OAI收割
来源：化学研究所
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