Global many-body potential energy surface of ground state H2O+
文献类型：期刊论文
| 作者 | Zhai, GH; Wang, YB; Shi, T; Wen, ZY |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2003-11-01 |
| 卷号 | 24页码:2039-2043 |
| 关键词 | H2O+ molecular ion potential energy surface vibration modes analysis |
| ISSN号 | 0251-0790 |
| 英文摘要 | Ground state H2O+ is an important intermediate in atmospheric and interstellar chemistry. An accurate global ab initio potential energy surface is presented for the ground state H2O+ molecular ion. The calculations were based on the externally contracted multi-reference configuration interaction method with all single and double excitations (EC-MRCISD) with cc-pVTZ basis. The surface was fitted as many-body function form suggested by Aguado and Paniagua and well indicates the behavior of the ground state H2O+. The calculated results of energy changes in the dissociation reaction and the active energy of geometry-inverse reaction are coincident with experimental results. Besides, the data points were fitted to a polynomial force field, and analysis of normal vibration modes was performed. |
| WOS关键词 | MOLECULES ; H3O ; CI |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000186799000030 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://119.78.100.186/handle/113462/38498]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wen, ZY |
| 作者单位 | NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhai, GH,Wang, YB,Shi, T,et al. Global many-body potential energy surface of ground state H2O+[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2003,24:2039-2043. |
| APA | Zhai, GH,Wang, YB,Shi, T,&Wen, ZY.(2003).Global many-body potential energy surface of ground state H2O+.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,24,2039-2043. |
| MLA | Zhai, GH,et al."Global many-body potential energy surface of ground state H2O+".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 24(2003):2039-2043. |
入库方式： OAI收割
来源：近代物理研究所
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