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Interaction of the important species HNO and HFSO2 in the atmosphere: Theoretical study of the N-H and S-H blue-shifted hydrogen bonds
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
2007-02-01
DOI10.1002/qua.21077
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
关键词[WOS]CENTER-DOT-O ; COMPLEXES ; RED
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.
语种英语
WOS记录号WOS:000242652700019
引用统计
被引频次:15[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140672
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Liu, Ying,Liu, Wenqing,Li, Haiyang,Yang, Yong,&Cheng, Shuang.(2007).Interaction of the important species HNO and HFSO2 in the atmosphere: Theoretical study of the N-H and S-H blue-shifted hydrogen bonds.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,107(2),396-402.
MLA Liu, Ying,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".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 107.2(2007):396-402.
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