Citation: YANG Ze-Jin, GUO Yun-Dong, ZHU Zheng-He, YANG Xiang-Dong. ElectronMomentumSpectroscopy for Saturated Alkanes C_nH_2n+2(n=4-6)[J]. Acta Physico-Chimica Sinica, ;2010, 26(09): 2523-2528. doi: 10.3866/PKU.WHXB20100924 shu

ElectronMomentumSpectroscopy for Saturated Alkanes C_nH_2n+2(n=4-6)

1.
1. School of Physics and Electronic Information Engineering, Neijiang Normal University, Neijiang 641112, Sichuan Province, P. R. China;
2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China

Received Date: 10 April 2010
Available Online: 19 July 2010
Fund Project: 国家自然科学基金(10676025,10574096) (10676025,10574096)国家留学基金委员会(CSC) (CSC)四川省青年科技基金(09ZQ026-049)资助项目 (09ZQ026-049)

Orbital electron momentum spectroscopies for saturated alkanes C_nH_2n+2(n=4-6) were systematically studied using the B3LYP/TZVP//B3LYP/aug-cc-pVTZ model. The effect of saturated alkanes C_nH_2n+2(n=4-6) isomers on orbital momentum distributions was analyzed. Electronic density distributions of coordinate space were systematically investigated by dual space analysis. The results indicate that the innermost valence orbitals are s-dominated whereas the next innermost valence orbitals exhibit p-dominant orbital profiles. The other valence orbitals are sp-mixed because of strong chemical bonding. The relative intensity of innermost valence orbitals is far larger than that of other orbitals. Furthermore, the relative intensity of n-alkane is larger than that of iso-alkane, which indicates that there is an obvious correlation between the relative intensity and the number ofmigratedmethyls.
- Electron momentumspectroscopy,
- Dual space analysis,
- Saturated alkane
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沈阳化工大学材料科学与工程学院沈阳 110142

ElectronMomentumSpectroscopy for Saturated Alkanes CnH2n+2(n=4-6)

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通讯作者: 陈斌, bchen63@163.com

ElectronMomentumSpectroscopy for Saturated Alkanes C_nH_2n+2(n=4-6)