中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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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