Interaction of the important species HNO and HFSO2 in the atmosphere: Theoretical study of the N-H and S-H blue-shifted hydrogen bonds
文献类型：期刊论文
| 作者 | Liu, Ying; Liu, Wenqing; Li, Haiyang; Yang, Yong; Cheng, Shuang |
| 刊名 | international journal of quantum chemistry
 |
| 出版日期 | 2007-02-01 |
| 卷号 | 107期号:2页码:396-402 |
| 关键词 | blue-shifted hydrogen bond electron density redistribution structure reorganization rehybridizative effect |
| 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. |
| 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 |
| 收录类别 | ISTP ; SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000242652700019 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140672]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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