Fluorine core esca linewidths in CH<sub>3</sub>F and CF<sub>4</sub>期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Fluorine core esca linewidths in CH₃F and CF₄

Authors:	Osvaldo Goscinski Jiri Müller Enrique Poulain Hans Siegbahn

Affiliation:	Department of Quantum Chemistry, University of Uppsala, S-751 Sweden, Sweden;Institute of Physics, University of Uppsala, S-751 21 Uppsala, Sweden

Abstract:	Ab initio calculations within the Hartree-Fock formation have been carried out on potential energy surfaces of the ground and the F_1s 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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