中国物理B ›› 2003, Vol. 12 ›› Issue (3): 275-286.doi: 10.1088/1009-1963/12/3/306

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Silane photoabsorption spectra near the Si 2p thresholds: the geometry of Si 2p excited SiH4

张卫华1, 许如清1, 李家明2   

  1. (1)Department of Physics, Center of Atom and Molecular Nanosciences, Tsinghua University, Beijing 100084, China; (2)Department of Physics, Center of Atom and Molecular Nanosciences, Tsinghua University, Beijing 100084, China; Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China
  • 收稿日期:2002-07-12 修回日期:2002-12-04 出版日期:2003-03-16 发布日期:2005-03-16
  • 基金资助:
    Project supported by the Ministry of Science and Technology of China, by the National Natural Science Foundation of China, Ministry of Education of China, National High-Technology Inertial Confinement Fusion Committee of China and Chinese Research Associa

Silane photoabsorption spectra near the Si 2p thresholds: the geometry of Si 2p excited SiH4

Zhang Wei-Hua (张卫华)a, Xu Ru-Qing (许如清)a, Li Jia-Ming (李家明)ab   

  1. a Department of Physics, Center of Atom and Molecular Nanosciences, Tsinghua University, Beijing 100084, China; bInstitute of Physics, Chinese Academy of Sciences, Beijing 100080, China
  • Received:2002-07-12 Revised:2002-12-04 Online:2003-03-16 Published:2005-03-16
  • Supported by:
    Project supported by the Ministry of Science and Technology of China, by the National Natural Science Foundation of China, Ministry of Education of China, National High-Technology Inertial Confinement Fusion Committee of China and Chinese Research Associa

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摘要： Based on the multiple-scattering self-consistent-field method, we have studied the photoabsorption spectra near the Si 2p thresholds of silane. According to our calculations, the clear assignments of the inner-shell photoabsorption spectra are provided. In comparison with the high-resolution experimental spectra, the geometric structure of the Si 2p-excited SiH_{4}^{**} is recommended to be of a C_{2v} symmetry. More specifically, the Si 2p-excited SiH_{4}^{**} have two bond lengths of 2.50 a.u. and another two bond lengths of 2.77 a.u., and the corresponding two bond angles are 104.0° and 112.5° respectively.

Abstract: Based on the multiple-scattering self-consistent-field method, we have studied the photoabsorption spectra near the Si 2p thresholds of silane. According to our calculations, the clear assignments of the inner-shell photoabsorption spectra are provided. In comparison with the high-resolution experimental spectra, the geometric structure of the Si 2p-excited SiH$_{4}^{**}$ is recommended to be of a $C_{2v}$ symmetry. More specifically, the Si 2p-excited SiH$_{4}^{**}$ have two bond lengths of 2.50 a.u. and another two bond lengths of 2.77 a.u., and the corresponding two bond angles are 104.0° and 112.5° respectively.

Key words: molecular geometry, inner-shell photoabsorption, near-threshold structure, silane

中图分类号:  (Photon interactions with molecules)

  • 33.80.-b
33.15.Bh (General molecular conformation and symmetry; stereochemistry) 33.15.Dj (Interatomic distances and angles)