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题名: Interaction of the important species HNO and HFSO2 in the atmosphere: Theoretical study of the N-H and S-H blue-shifted hydrogen bonds
作者: Liu, Ying;  Liu, Wenqing;  Li, Haiyang;  Yang, Yong;  Cheng, Shuang
关键词: blue-shifted hydrogen bond ;  electron density redistribution ;  structure reorganization ;  rehybridizative effect
刊名: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
发表日期: 2007-02-01
DOI: 10.1002/qua.21077
卷: 107, 期:2, 页:396-402
收录类别: ISTP ;  SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Mathematics, Interdisciplinary Applications ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Mathematics ;  Physics
英文摘要: Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H center dot center dot center dot O and S-H center dot center dot center dot O blue-shifted H-bonds in the HNO center dot center dot center dot HFSO2 complex. The geometric structures, vibrational frequencies, and interaction energies were calculated by both standard and CP-corrected methods. Natural bond orbital (NBO) analysis was used to investigate the origin of blue-shifted H-bonds, showing that the decrease in the sigma*(N-H) and sigma*(S-H) is due to the electron density redistribution effect. The structure reorganization effect on the blue-shifted hydrogen bonds was discussed in detail. (c) 2006 Wiley Periodicals, Inc.
关键词[WOS]: CENTER-DOT-O ;  COMPLEXES ;  RED
语种: 英语
WOS记录号: WOS:000242652700019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140672
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Key Lab Environm Opt & Technol, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Liu, Ying,Liu, Wenqing,Li, Haiyang,et al. Interaction of the important species HNO and HFSO2 in the atmosphere: Theoretical study of the N-H and S-H blue-shifted hydrogen bonds[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2007,107(2):396-402.
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