Theoretical X-ray emission spectra for the fluoromethane molecules following carbon K-shell ionization

Abstract

Carbon K X-ray emission transition energies and probabilities have been calculated for the fluoromethane series of molecules CH 4− x F x , where x is 0–4, subsequent to carbon K-shell photoionization. Four methods were used to calculate the transition probabilities: the ground state frozen orbital method, the core-hole frozen orbital method, the transition state method, and the fully relaxed orbital method. The results were compared between each method and with the experimental values. It was established that the fully relaxed method is the preferred method, and is a tractable method for molecules of this size.