On July 15, 2020, Ehlert, Christopher; Klamroth, Tillmann published an article.COA of Formula: C5H6N2O2 The title of the article was PSIXAS: A Psi4 plugin for efficient simulations of X-ray absorption spectra based on the transition-potential and Δ-Kohn-Sham method. And the article contained the following:
Near edge X-ray absorption fine structure (NEXAFS) spectra and their pump-probe extension (PP-NEXAFS) offer insights into valence- and core-excited states. We present PSIXAS, a recent implementation for simulating NEXAFS and PP-NEXAFS spectra by means of the transition-potential and the Δ-Kohn-Sham method. The approach is implemented in form of a software plugin for the Psi4 code, which provides access to a wide selection of basis sets as well as d. functionals. We briefly outline the theor. foundation and the key aspects of the plugin. Then, we use the plugin to simulate PP-NEXAFS spectra of thymine, a system already investigated by others and us. It is found that larger, extended basis sets are needed to obtain more accurate absolute resonance positions. We further demonstrate that, in contrast to ordinary NEXAFS simulations, where the choice of the d. functional plays a minor role for the shape of the spectrum, for PP-NEXAFS simulations the choice of the d. functional is important. Especially hybrid functionals (which could not be used straightforwardly before to simulate PP-NEXAFS spectra) and their amount of “Hartree-Fock like” exact exchange affects relative resonance positions in the spectrum. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).COA of Formula: C5H6N2O2
The Article related to x ray absorption spectra transition potential kohn sham, simulation x ray absorption spectra thymine, x-ray absorption, x-ray absorption spectroscopy, transition-potential method, δ-kohn-sham and other aspects.COA of Formula: C5H6N2O2
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia