Fluorine core esca linewidths in CH3F and CF4 |
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| Authors: | Osvaldo Goscinski Jiri Müller Enrique Poulain Hans Siegbahn |
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| Institution: | Department of Quantum Chemistry, University of Uppsala, S-751 Sweden, Sweden;Institute of Physics, University of Uppsala, S-751 21 Uppsala, Sweden |
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| Abstract: | Ab initio calculations within the Hartree-Fock formation have been carried out on potential energy surfaces of the ground and the F1s hole states of CH3F and CF4 in order to investigate linewidths of their ESCA spectra. The calculations show that potential energy surfaces of both hole states have dissociative character and can be approximated by straight lines in the region of interest. A simple formula for the ESCA fwhm linewidth is derived which yields results in good agreement with experiment. Theoretically derived relaxation and Koopmans' energies have been investigated as a function of geometry. |
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