| Orbital responses to methyl sites in CnH2n＋2 （n= 1-6） |
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| 引用本文： | 杨则金,程新路,朱正和,杨向东.Orbital responses to methyl sites in CnH2n＋2 （n= 1-6）[J].中国物理 B,2012(2):16-22. |
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| 作者姓名： | 杨则金 程新路 朱正和 杨向东 |
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| 作者单位： | [1]School of Science, Zhejiang University of Technology, Hangzhou 310023, China [2]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| 基金项目： | Projects supported by the National Natural Science Foundation of China （Grant Nos. 10974139, 11104247, and 11176020）.Acknowledgments One of the authors, Yang Ze-Jin, thanks the Ministry of Education of China for a Postgraduate Research Scholarship to Australia, and Swinburne University of Technology （SUT, Australia） for its hospitality. He is also grateful to Prof. Wang Feng for supervising his doctoral thesis research at SUT. |
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| 摘 要： | Orbital responses to methyl sites in CnH2n+2 （n=1-6） are studied by B3LYP/TZVP based on the most stable geometries using the B3LYP/aug-cc-pVTZ method.Vertical ionization energies are produced using the SAOP/et-pVQZ model for the complete valence space.The highest occupied molecular orbital （HOMO） investigations indicate the pelectron profiles in methane,ethane,propane,and n-butane.By increasing the number of carbon-carbon bonds in lower momentum regions,the s,p-hybridized orbitals are built and display strong exchange and correlation interactions in lower momentum space （P<0.50 a.u.）.Meanwhile,the relative intensities of the isomers in lower momentum space show the strong bonding number dependence of the carbon-carbon bonds,meaning that more electrons have contributed to orbital construction.The study of representative valence orbital momentum distribution further confirms that the structural changes lead to evident electronic rearrangement over the whole valence space.An analysis based on the isomers reveals that the valence orbitals are isomer-dependent and the valence ionization energy experiences an apparent shift in the inner valence space.However,such shifts are greatly reduced in the outer valence space.Meanwhile,the opposite energy shift trend is found in the intermediate valence space.
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| 关 键 词： | electron momentum spectroscopy valence ionization energy charge density distribution |
Orbital responses to methyl sites in CnH2n＋2 （n= 1-6） |
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| Yang Ze-Jin,Cheng Xin-Lu,Zhu Zheng-He,Yang Xiang-Dong.Orbital responses to methyl sites in CnH2n＋2 （n= 1-6）[J].Chinese Physics B,2012(2):16-22. |
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| Authors: | Yang Ze-Jin Cheng Xin-Lu Zhu Zheng-He Yang Xiang-Dong |
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| Institution: | 1. School of Science, Zhejiang University of Technology, Hangzhou 310023, China 2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China) |
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| Abstract: | |
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| Keywords: | electron momentum spectroscopy valence ionization energy charge density distribution |
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