Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (09): 2523-2528.doi: 10.3866/PKU.WHXB20100924

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

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

YANG Ze-Jin2, GUO Yun-Dong1, ZHU Zheng-He2, YANG Xiang-Dong2   

  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:2010-04-10 Revised:2010-07-16 Published:2010-09-02
  • Contact: GUO Yun-Dong E-mail:g308yd@126.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (10676025, 10574096), China Scholarship Council (CSC), and Science-Technology Foundation for Young Scientist of Sichuan Province, China (09ZQ026-049).

Abstract:

Orbital electron momentum spectroscopies for saturated alkanes CnH2n+2(n=4-6) were systematically studied using the B3LYP/TZVP//B3LYP/aug-cc-pVTZ model. The effect of saturated alkanes CnH2n+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.

Key words: Electron momentumspectroscopy, Dual space analysis, Saturated alkane

MSC2000: 

  • O644