Primary and secondary isotope effect on tunnelling in malonaldehyde using a quantum mechanical scheme
文献类型：期刊论文
| 作者 | Wu, Feng1,2; Ren, Yinghui2 |
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2017 |
| 卷号 | 115期号:14页码:1700-1707 |
| 关键词 | Tunnelling Splitting Proton Transfer Isotope Effect Fundamental Excitation |
| 英文摘要 | Primary and secondary isotope effect on tunnelling in malonaldehyde is investigated with reduced-dimensional quantum mechanical models in the saddle-point normal coordinates, where the Hamiltonian takes the imaginary-frequency normal model as the reaction coordinate and uses the relaxed potentials to approximate the normal modes not explicitly included. Our two-dimensional (2D) results of the ground-state tunnelling splitting (Delta(0)), as well as the ratio of the Delta(0) in malonaldehyde to that in its isotopologues, are in reasonably good agreement with available experimental data. The experimental deduction about the appreciable impact of secondary isotope effect on tunnelling is further confirmed. Moreover, we find that in most isotopologues, the fundamental excitation of the ring-deformation normal mode, explicitly included in the 2D model, shows a large enhancement of tunnelling relative to the Delta(0). |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/38528]  |
| 专题 | 化学研究所_其它 |
| 作者单位 | 1.Yancheng Inst Technol, Dept Phys, Yancheng, Peoples R China 2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Feng,Ren, Yinghui. Primary and secondary isotope effect on tunnelling in malonaldehyde using a quantum mechanical scheme[J]. MOLECULAR PHYSICS,2017,115(14):1700-1707. |
| APA | Wu, Feng,&Ren, Yinghui.(2017).Primary and secondary isotope effect on tunnelling in malonaldehyde using a quantum mechanical scheme.MOLECULAR PHYSICS,115(14),1700-1707. |
| MLA | Wu, Feng,et al."Primary and secondary isotope effect on tunnelling in malonaldehyde using a quantum mechanical scheme".MOLECULAR PHYSICS 115.14(2017):1700-1707. |
入库方式： OAI收割
来源：化学研究所
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