Validation of fluorescence transition probability calculations

TL;DR

This paper systematically validates theoretical calculations of X-ray transition probabilities against experimental data, highlighting the superiority of Hartree-Fock methods for use in Monte Carlo simulation libraries.

Contribution

It provides a quantitative comparison of different theoretical methods for calculating X-ray transition probabilities, recommending Hartree-Fock for better accuracy.

Findings

Hartree-Fock calculations agree better with experimental data.

Validation supports using Hartree-Fock in data libraries.

Improves accuracy of X-ray fluorescence simulations.

Abstract

A systematic and quantitative validation of the K and L shell X-ray transition probability calculations according to different theoretical methods has been performed against experimental data. This study is relevant to the optimization of data libraries used by software systems, namely Monte Carlo codes, dealing with X-ray fluorescence. The results support the adoption of transition probabilities calculated according to the Hartree-Fock approach, which manifest better agreement with experimental measurements than calculations based on the Hartree-Slater method.