Theoretical Simulation of K-Edge X-Ray Absorption Spectra for Methane and Its Fluorinated Derivatives Pubblico
Wang, Ruohe (Spring 2023)
Published
Abstract
X-ray absorption spectroscopy (XAS) has been widely studied as an element-specific technique to determine the electronic properties of molecules. Experiments have been conducted on methane and its fluorinated derivatives, a family of chemicals with significant impact in chemistry and environmental science, to investigate their electronic properties. With the development of advanced computational techniques, the electronic nature of the core excitations involved in XAS can be better understood. In this experiment, we employ both the time-dependent density functional theory (TDDFT), a single-reference density-based method, and the multiconfigurational self-consistent field (MCSCF) with the generalized active space self-consistent field method (GASSCF) as a reference to simulate the carbon and fluorine K-edge X-ray near edge spectra (XANES) of CHnF4-n (n=0-4). We compare the two methods with experimental data to investigate the excitation contribution to the spectral features. We also analyze the spectra to explore how electronic properties can be reflected in the spectra.
Table of Contents
1. Introduction
1.1 X-ray Spectroscopy Theory 1
1.2 Methane and Its Fluorinated Derivatives
1.2.1 Overview 2
1.2.2 Environmental Impacts 3
1.3 Purpose 4
2. Computational Methods
2.1 Geometry Optimization and Energy Determination 5
2.2 Time-dependent Density Functional Theory
2.2.1 Background 6
2.2.2 Computation Setup 7
2.3 Multiconfigurational Self-Consistent Field Method
2.3.1 Background 7
2.3.2 Computation Setup 9
3. Results
3.1 Geometry and Energetics 10
3.2 XANES Spectral Features 10
3.3 Excitation Contribution 11
4. Discussion 12
5. Code Availability 13
6. Reference 14
7. Tables/Figures/Schemes 17
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