Global analytical ab initio ground-state potential energy surface for the C(D-1)+H-2 reactive system
文献类型：期刊论文
| 作者 | Zhang, Chunfang1,2,3; Fu, Mingkai1,2,3; Shen, Zhitao1,2,3; Ma, Haitao1,2; Bian, Wensheng1,2 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2014-06-21 |
| 卷号 | 140期号:23 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.4881896 |
| 英文摘要 | A new global ab initio potential energy surface (called ZMB-a) for the 1(1)A' state of the C(D-1)+ H-2 reactive system has been constructed. This is based upon ab initio calculations using the internally contracted multireference configuration interaction approach with the aug-cc-pVQZ basis set, performed at about 6300 symmetry unique geometries. Accurate analytical fits are generated using many-body expansions with the permutationally invariant polynomials, except that the fit of the deep well region is taken from our previous fit. The ZMB-a surface is unique in the accurate description of the regions around conical intersections (CIs) and of van der Waals (vdW) interactions. The CIs between the 1(1)A' and 2(1)A' states cause two kinds of barriers on the ZMB-a surface: one is in the linear H-CH dissociation direction with a barrier height of 9.07 kcal/mol, which is much higher than those on the surfaces reported before; the other is in the C(D-1) collinearly attacking H-2 direction with a barrier height of 12.39 kcal/mol. The ZMB-a surface basically reproduces our ab initio calculations in the vdW interaction regions, and supports a linear C-HH vdW complex in the entrance channel, and two vdW complexes in the exit channel, at linear CH-H and HC-H geometries, respectively. (C) 2014 AIP Publishing LLC. |
| 语种 | 英语 |
| WOS记录号 | WOS:000337886200022 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/51639]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zhang, Chunfang |
| 作者单位 | 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Chunfang,Fu, Mingkai,Shen, Zhitao,et al. Global analytical ab initio ground-state potential energy surface for the C(D-1)+H-2 reactive system[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(23). |
| APA | Zhang, Chunfang,Fu, Mingkai,Shen, Zhitao,Ma, Haitao,&Bian, Wensheng.(2014).Global analytical ab initio ground-state potential energy surface for the C(D-1)+H-2 reactive system.JOURNAL OF CHEMICAL PHYSICS,140(23). |
| MLA | Zhang, Chunfang,et al."Global analytical ab initio ground-state potential energy surface for the C(D-1)+H-2 reactive system".JOURNAL OF CHEMICAL PHYSICS 140.23(2014). |
入库方式： OAI收割
来源：化学研究所
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