Theoretica chimica acta

, Volume 63, Issue 3, pp 223–233 | Cite as

Calculation of photoelectron spectra of group IV tetrachlorides and carbon tetrahalides by SCF-Xα-SW method

  • Ji-Kang Zhu
  • Du Li
  • Junging Li
  • Yuh-Kang Pan
Original Investigations


Photoelectron spectra and one-electron eigenfunctions of group IV tetrachlorides, ACl4, where A = C, Si, Ge, Sn and carbon tetrahalides, CB4, where B = F, Cl, Br, I, have been calculated by SCF-Xα-SW method. Excellent agreement is obtained with the observed photoelectron spectra. The radius reduction factors of atomic sphereF r were adjusted instead of changing individual atomic radii. The comparison of photoelectron spectra and one-electron eigenfunctions for molecules ACl4 for different central atoms A and halogen atoms B is discussed.

Key words

Photoelectron spectra Group IV tetrachlorides Carbon tetrahalides SCF-Xα-SW method Transition state Ionization energy Electronic structure 


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Copyright information

© Springer-Verlag 1983

Authors and Affiliations

  • Ji-Kang Zhu
    • 1
  • Du Li
    • 1
  • Junging Li
    • 1
  • Yuh-Kang Pan
    • 1
  1. 1.Department of ChemistryBoston CollegeChestnut HillUSA

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