A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(S-2) + NaH+(X-2 Sigma(+)) -> Na+(S-1) + H-2(X-1 Sigma(+)(g)) reaction
文献类型：期刊论文
| 作者 | Li, Wentao1,3; Yuan, Jiuchuang1; Yuan, Meiling2 |
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2018-05-16 |
| 卷号 | 700页码:122-129 |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2018.04.020 |
| 文献子类 | Article |
| 英文摘要 | A new global potential energy surface (PES) of the NaH2+ system is constructed by fitting 27,621 ab initio energy points with the neural network method. The root mean square error of the new PES is only 4.1609 x 10 (4) eV. Based on the new PES, dynamical calculations have been performed using the time-dependent quantum wave packet method. These results are then compared with the H(S-2) + LiH+(X-2 Sigma(+)) -> Li+(S-1) + H-2(X-1 Sigma(+)(g)) reaction. The direct abstract mechanism is found to play an important role in the reaction because only forward scattering signals on the differential cross section results for all calculated collision energies. (C) 2018 Elsevier B.V. All rights reserved. |
| WOS关键词 | GROUND ELECTRONIC-STATE ; WAVE-PACKET CALCULATION ; AB-INITIO ; ASSOCIATION REACTIONS ; CROSS-SECTIONS ; EXCITED-STATES ; RATE CONSTANTS ; LIH2+ SYSTEM ; HYDROGEN GAS ; NA+ IONS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000431000600018 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/167156]  |
| 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 | Yuan, Meiling |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Zhongshan Rd 457, Dalian 116023, Peoples R China 2.Dalian Univ Technol, Sch Phys & Optoelect Technol, Key Lab Mat Modificat Laser Electron & Ion Beams, Minist Educ, Dalian 116024, Peoples R China 3.BoHai Univ, Dept Coll Fdn Educ, Jinzhou 121000, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Wentao,Yuan, Jiuchuang,Yuan, Meiling. A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(S-2) + NaH+(X-2 Sigma(+)) -> Na+(S-1) + H-2(X-1 Sigma(+)(g)) reaction[J]. CHEMICAL PHYSICS LETTERS,2018,700:122-129. |
| APA | Li, Wentao,Yuan, Jiuchuang,&Yuan, Meiling.(2018).A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(S-2) + NaH+(X-2 Sigma(+)) -> Na+(S-1) + H-2(X-1 Sigma(+)(g)) reaction.CHEMICAL PHYSICS LETTERS,700,122-129. |
| MLA | Li, Wentao,et al."A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(S-2) + NaH+(X-2 Sigma(+)) -> Na+(S-1) + H-2(X-1 Sigma(+)(g)) reaction".CHEMICAL PHYSICS LETTERS 700(2018):122-129. |
入库方式： OAI收割
来源：大连化学物理研究所
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