Theoretical study on the coupling mode of bro-h2o and hobr-h2o complexes
文献类型：期刊论文
| 作者 | Sun, Q; Li, Z; Zeng, XQ; Ge, MF; Wang, DX |
| 刊名 | Chinese journal of chemistry
 |
| 出版日期 | 2005-05-01 |
| 卷号 | 23期号:5页码:483-490 |
| 关键词 | Dft method Hydrogen bond Weak interaction Bro-h2o and hobr-h2o complex |
| ISSN号 | 1001-604X |
| 通讯作者 | Sun, q() |
| 英文摘要 | The structural properties of two bro-h2o (1 and 2) and three hobr-h2o complexes (3, 4 and 5) have been investigated using four methods at the 6-311 + +g(d,p) basis set level. in the two bro-h2o complexes, the complex 2 with (2)a' state, in which the interaction exists between br atom of bro and o atom of water, has a binding energies of about 11.37-13.92 j/mol and it is global minimum. as to hobr-h2o complexes, the binding energies of 3 and 4 are about 16.30-21.32 j/mol and the stability order of the three hobr-h2o complexes is: complex 3 approximate to complex 4 > complex 5. |
| WOS关键词 | AB-INITIO ; CORRELATION-ENERGY ; PHOTOELECTRON-SPECTROSCOPY ; ELECTRON-GAS ; DENSITY ; BROMINE ; SPECTRA ; MECHANISM ; RADICALS ; MOLECULE |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000228739500003 |
| 出版者 | SCIENCE CHINA PRESS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2377677 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Sun, Q |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Stuct Chem Unstable & Stable Specie, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Q,Li, Z,Zeng, XQ,et al. Theoretical study on the coupling mode of bro-h2o and hobr-h2o complexes[J]. Chinese journal of chemistry,2005,23(5):483-490. |
| APA | Sun, Q,Li, Z,Zeng, XQ,Ge, MF,&Wang, DX.(2005).Theoretical study on the coupling mode of bro-h2o and hobr-h2o complexes.Chinese journal of chemistry,23(5),483-490. |
| MLA | Sun, Q,et al."Theoretical study on the coupling mode of bro-h2o and hobr-h2o complexes".Chinese journal of chemistry 23.5(2005):483-490. |
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来源：中国科学院大学
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