1. Sulfur molecules in space by X-rays: a computational study
- Author
-
Lynne Valencic, Goranka Bilalbegović, Aleksandar Maksimović, Susi Lehtola, and Department of Chemistry
- Subjects
X-ray spectra ,Atmospheric Science ,molecules in space ,Astrochemistry ,Astrophysics::High Energy Astrophysical Phenomena ,116 Chemical sciences ,chemistry.chemical_element ,Astrophysics::Cosmology and Extragalactic Astrophysics ,Astrophysics ,Space (mathematics) ,01 natural sciences ,Article ,Geochemistry and Petrology ,density functional theory ,algebraic-diagrammatic construction ,coupled cluster methods, astrochemsitry, molecules in space ,0103 physical sciences ,Molecule ,High resolution spectra ,010303 astronomy & astrophysics ,Astrophysics::Galaxy Astrophysics ,Cosmic dust ,interstellar medium ,Physics ,010304 chemical physics ,astrochemistry ,Astrophysics::Instrumentation and Methods for Astrophysics ,Sulfur ,Interstellar medium ,chemistry ,coupled cluster methods ,Space and Planetary Science ,Density functional theory ,Astrophysics::Earth and Planetary Astrophysics - Abstract
X-ray astronomy lacks high resolution spectra of interstellar dust analogues and molecules, severely hampering interstellar medium studies based on upcoming X-ray missions. Various theoretical approaches may be used to address this problem, but they must first be shown to reproduce reliable spectra compared to the experiment. In this work, we calculate the sulfur K edge X-ray absorption spectra of H2S, SO2, and OCS, whose spectra are already known from X-ray experiments and predict the X-ray spectrum of CS, which as far as we are aware has not been measured, thereby hampering its detection by X-ray telescopes. We chose these four molecules as the astrochemistry of sulfur is an unsolved problem and as the four molecules are already known to exist in space. We consider three types of methods for modeling the X-ray spectra: more accurate calculations with the algebraic-diagrammatic construction (ADC) and the CC2, CCSD, and CC3 coupled cluster (CC) approaches as well as more affordable ones with transition potential density functional theory (TP-DFT). A comparison of our computational results to previously reported experimental spectra shows that the core-valence separation (CVS) approaches CVS-ADC(2)-x and CVS-CC3 generally yield a good qualitative level of agreement with the experiment, suggesting that they can be used for interpreting measured spectra, while the TP-DFT method is not reliable for these molecules. However, quantitative agreement with the experiment is still outside the reach of the computational methods studied in this work.
- Published
- 2021