REHYBRIDIZATION

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相关领域：理学更多>>
相关期刊：《Chinese Physics B》《Chinese Journal of Structural Chemistry》《Chinese Journal of Chemical Physics》《Chinese Journal of Chemistry》更多>>
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Theoretical Studies on the Hydrogen Bonds of Different Position Action Mechanisms of Thymine with Uracil
《Chinese Journal of Structural Chemistry》2014年第3期448-458,共11页肖祎 方意 刘玉震 冀利妃 马飞燕 
Supported by the National Natural Science Foundation of China(20873103)
In this research, the hydrogen bonds Y···H-X （X = C, N; Y = N, O） of thymine and uracil have been theoretically studied. The results show that hydrogen bond leads to bond length elongation and stretches the frequ...
关键词：hydrogen bond repolarization and rehybridization effect electron density topological properties molecular surface electrostatic potential 
The calculation of energy gaps in small single-walled carbon nanotubes within a symmetry-adapted tight-binding model
《Chinese Physics B》2010年第12期431-436,共6页杨杰 董全力 江兆潭 张杰 
Project supported by the National Natural Science Foundation of China (Grant Nos. 10774184 and 10974015);the National Basic Research Program of China (973 Program) (Grant No. 2007CB815101)
This paper studies in detail the electronic properties of the semimetallic single-walled carbon nanotubes by applying the symmetry-adapted tight-binding model. It is found that the hybridization of π-σ states caused...
关键词：single-walled carbon nanotube curvature effect rehybridization of orbitals 
Theoretical Study on Dihydrogen Bonds of NH3BH3 with Several Small Molecules
《Chinese Journal of Chemical Physics》2009年第1期57-62,共6页An-yong Li Li-fang Xu Zhou Ling 
ACKNOWLEDGMENT This work was supported Science Foundation of China by the National Natural （No.20873103）.
The dihydrogen bonds B-H...H-X （X= the complexes of NH3BH3 with HF, HCl, F, Cl, Br, C, O, N） in the dimer （NH3BH3）2 and HBr, H2CO, H20, and CH3OH were theoretically studied. The results show that formation of the ...
关键词：B-H...H-X dihydrogen bond Red and blue shift Negative repolarization and negative rehybridization 
The rehybridization of electronic orbitals in carbon nanotubes
《Chinese Physics B》2008年第8期3123-3129,共7页欧阳玉 彭景翠 王慧 彭志华 
Project supported by the Specialized Research Fund of Doctoral Program of Higher Education of China (Grant No 20030532008)
Rehybridization of electronic orbitals in carbon nanotubes contains tilting angles of π orbital, electrons wavefunctions of π orbital and a orbital, degrees of hybridization, etc. In this paper, we have obtained ana...
关键词：carbon nanotube curvature effect rehybridization of orbitals degree of hybridization 
Hydrogen Bonding Interaction of Formic Acid-, Formaldehyde-, Formylfluoride-Nitrosyl Hydride： Theoretical Study on the Geometries, Interaction Energies and Blue- or Red-Shifted Hydrogen Bonds
《Chinese Journal of Chemistry》2007年第1期44-52,共9页刘颖 刘文清 李海洋 杨颙 程爽 
The hydrogen bonding interaction of formic acid-, formaldehyde-, formylfluoride-nitrosyl hydride complexes was investigated by the density functional theory （DFT） and ab inito method in conjunction with 6-311＋＋G（...
关键词：HYPERCONJUGATION REHYBRIDIZATION electron density redistribution geometric reorganization red- or blue-shifted hydrogen bond 
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