A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O++ H-2 reaction
文献类型：期刊论文
| 作者 | Li, Wentao2,3,4; Yuan, Jiuchuang3,4; Yuan, Meiling1; Zhang, Yong5; Yao, Minghai2; Sun, Zhigang3,4 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2018-01-14 |
| 卷号 | 20期号:2页码:1039-1050 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c7cp03676k |
| 文献子类 | Article |
| 英文摘要 | A new global potential energy surface (PES) of the O++ H-2 system was constructed with the permutation invariant polynomial neural network method, using about 63 000 ab initio points, which were calculated by employing the multi-reference configuration interaction method with aug-cc-pVTZ and aug-cc-pVQZ basis sets. For improving the accuracy of the PES, the basis set was extrapolated to the complete basis set limit by the two-point extrapolation method. The root mean square error of fitting was only 5.28 x 10(-3) eV. The spectroscopic constants of the diatomic molecules were calculated and compared with previous theoretical and experimental results, which suggests that the present results agree well with the experiment. On the newly constructed PES, reaction dynamics studies were performed using the time-dependent wave packet method. The calculated integral cross sections (ICSs) were compared with the available theoretical and experimental results, where a good agreement with the experimental data was seen. Significant forward and backward scatterings were observed in the whole collision energy region studied. At the same time, the differential cross sections biased the forward scattering, especially at higher collision energies. |
| WOS关键词 | ATOM ABSTRACTION REACTIONS ; ION-MOLECULE REACTION ; TOTAL CROSS-SECTIONS ; NONREACTIVE SCATTERING ; RELATIVE ENERGIES ; ISOTOPIC VARIANTS ; HYDROGEN ; HD ; DEPENDENCE ; CHANNELS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000419219700035 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168526]  |
| 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 |
| 通讯作者 | Li, Wentao; Sun, Zhigang |
| 作者单位 | 1.Dalian Univ Technol, Sch Phys & Optoelect Technol, Minist Educ, Key Lab Mat Modificat Beams, Dalian 116024, Peoples R China 2.Bohai Univ, Dept Coll Fdn Educ, Jinzhou 121000, Liaoning, Peoples R China 3.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 5.Tonghua Normal Univ, Dept Phys, Tonghua 134002, Jilin, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Wentao,Yuan, Jiuchuang,Yuan, Meiling,et al. A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O++ H-2 reaction[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(2):1039-1050. |
| APA | Li, Wentao,Yuan, Jiuchuang,Yuan, Meiling,Zhang, Yong,Yao, Minghai,&Sun, Zhigang.(2018).A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O++ H-2 reaction.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(2),1039-1050. |
| MLA | Li, Wentao,et al."A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O++ H-2 reaction".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.2(2018):1039-1050. |
入库方式： OAI收割
来源：大连化学物理研究所
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