Potential Energy Surfaces for the First Two Lowest-Lying Electronic States of the LiH2+ System, and Dynamics of the H+ + LiH reversible arrow H-2(+) + Li + Reactions
文献类型：期刊论文
| 作者 | Hayat, Tasawar3,4; He, Xiaohu1,2; Lv, Shuangjiang2; Han, Keli2 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2016-04-21 |
| 卷号 | 120期号:15页码:2459-2470 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.6b02007 |
| 文献子类 | Article |
| 英文摘要 | Two new potential energy surfaces are established for the ground and first excited electronic states of the LiH2+ system, which are important for the astrophysics-related H+ + LiH+ and H+ + LiH reactions. The ab initio energy points are calculated using the complete active space self-consistent field and multireference configuration interaction method with aug-cc-pVQZ basis set. At each state, more than 40000 energy points are calculated. The spectroscopic constants of the diatoms and the topographical characters of the new surfaces are examined in detail, showing good agreement with the available literature results. The reaction probabilities, integral and differential cross sections, and rate constants for the H+ + LiH reversible arrow H-2(+) + Li reactions are obtained by performing quantum dynamics calculations, and compared with the previous literature results. The reaction mechanisms are discussed in detail. It is shown that the new surfaces can be recommended for the dynamics study of the H+ + LiH+ and H+ + LiH+ reactions and other research including LiH2+ based rovibrational spectra and cluster dynamics. |
| WOS关键词 | QUANTUM WAVE-PACKET ; CONFIGURATION-INTERACTION CALCULATIONS ; CHEMICAL-REACTION DYNAMICS ; EARLY UNIVERSE CONDITIONS ; RADIATIVE ASSOCIATION ; INTERACTION FORCES ; SCATTERING DYNAMICS ; LITHIUM CHEMISTRY ; PROCESSING UNITS ; CROSS-SECTIONS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000374811400019 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170854]  |
| 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 | Lv, Shuangjiang |
| 作者单位 | 1.Dalian Univ Technol, Sch Chem Engn, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Quaid I Azam Univ, Dept Math, Islamabad 44000, Pakistan 4.King Abdulaziz Univ, Fac Sci, Dept Math, Nonlinear Anal & Appl Math NAAM Res Grp, Jeddah 21589, Saudi Arabia |
| 推荐引用方式 GB/T 7714 | Hayat, Tasawar,He, Xiaohu,Lv, Shuangjiang,et al. Potential Energy Surfaces for the First Two Lowest-Lying Electronic States of the LiH2+ System, and Dynamics of the H+ + LiH reversible arrow H-2(+) + Li + Reactions[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2016,120(15):2459-2470. |
| APA | Hayat, Tasawar,He, Xiaohu,Lv, Shuangjiang,&Han, Keli.(2016).Potential Energy Surfaces for the First Two Lowest-Lying Electronic States of the LiH2+ System, and Dynamics of the H+ + LiH reversible arrow H-2(+) + Li + Reactions.JOURNAL OF PHYSICAL CHEMISTRY A,120(15),2459-2470. |
| MLA | Hayat, Tasawar,et al."Potential Energy Surfaces for the First Two Lowest-Lying Electronic States of the LiH2+ System, and Dynamics of the H+ + LiH reversible arrow H-2(+) + Li + Reactions".JOURNAL OF PHYSICAL CHEMISTRY A 120.15(2016):2459-2470. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。