Theoretica chimica acta

, Volume 43, Issue 4, pp 299–306 | Cite as

An MS Xα study of the potential energy surface and electronic structure of the PF4 radical

  • Jacques Weber
  • Michel Geoffroy
Original Investigations


The problem of determining the most adequate calculation parameters in the multiple scattering Xα method is investigated in the PF4 radical case. A full geometry optimization of the radical is made using overlapping and non-overlapping atomic spheres and the corresponding spin density distribution in the various regions is calculated. Comparisons with both SCF LCAO results and experiment show that a very reasonable description of the structure and electronic properties of the radical can be derived from the calculations using overlapping atomic spheres.

Key words

PF4 radical Multiple scattering Xα method (MS Xα) 


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Copyright information

© Springer-Verlag 1977

Authors and Affiliations

  • Jacques Weber
    • 1
  • Michel Geoffroy
    • 1
  1. 1.Department of ChemistryUniversity of GenevaGeneva 4Switzerland

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