Theoretical study on potential energy curves and spectroscopy properties of ground and low-lying excited electronic states of BrCl(+)
文献类型：期刊论文
| 作者 | Wang MingWei; Wang BingWu; Chen ZhiDa |
| 刊名 | SCIENCE IN CHINA SERIES B-CHEMISTRY
 |
| 出版日期 | 2008-06-01 |
| 卷号 | 51期号:6页码:521-528 |
| 关键词 | Brcl(+) Ab Initio Mrci(Sd) Plus q Method Spin-orbit Coupling Low-lying Excited State Potential Energy Curves |
| ISSN号 | 1006-9291 |
| DOI | 10.1007/s11426-007-0135-4 |
| 英文摘要 | The calculations on the potential energy curves and spectroscopic constants of the ground and low-lying excited states of BrCl(+), one of the important molecular ions in environment science, have been performed by using the multireference configuration interaction method at high level of theory in quantum chemistry. Through analyses of the effects of the spin-orbit coupling interaction on the electronic structures and spectroscopic properties, the multiconfiguration characteristic of the X(2)Pi ground state and low-lying excited states was established. The spin-orbit coupling splitting energy of the X(2)Pi ground state was calculated to be 1814 cm(-1), close to the experimental value 2070 cm(-1). The spin-orbit coupling splitting energy of the (2)Pi(II) exited state was predicted to be 766 cm(-1). The transition dipole moments and Frank-Condon factors of the 3/2(III)-X3/2 and 1/2(III)-1/2(I) transitions were estimated, and the radiative lifetimes of the two transitions were briefly discussed. |
| 语种 | 英语 |
| WOS记录号 | WOS:000256011200002 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/64035]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Chen ZhiDa |
| 作者单位 | Peking Univ, Beijing Natl Lab Mol Sci, State Key Lab Rare Earth Mat Chem & Applicat, Coll Chem & Mol Engn, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang MingWei,Wang BingWu,Chen ZhiDa. Theoretical study on potential energy curves and spectroscopy properties of ground and low-lying excited electronic states of BrCl(+)[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2008,51(6):521-528. |
| APA | Wang MingWei,Wang BingWu,&Chen ZhiDa.(2008).Theoretical study on potential energy curves and spectroscopy properties of ground and low-lying excited electronic states of BrCl(+).SCIENCE IN CHINA SERIES B-CHEMISTRY,51(6),521-528. |
| MLA | Wang MingWei,et al."Theoretical study on potential energy curves and spectroscopy properties of ground and low-lying excited electronic states of BrCl(+)".SCIENCE IN CHINA SERIES B-CHEMISTRY 51.6(2008):521-528. |
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来源：化学研究所
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