Selected boron, aluminum, and gallium trihalide and trihydride anions
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2016.05.008
Abstract: Abstract Ab initio methods with flexible orbital basis sets are used to examine the electron binding strengths of tri-fluorides, tri-chlorides, and tri-hydrides of B, Al, and Ga. The adiabatic electron affinities are found to increase… read more here.
Keywords: aluminum gallium; selected boron; binding strengths; electron ... See more keywords
Combining the Δ-Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00121
Abstract: For the computational prediction of core electron binding energies in solids, two distinct kinds of modeling strategies have been pursued: the Δ-Self-Consistent-Field method based on density functional theory (DFT), and the GW method. In this… read more here.
Keywords: binding energies; electron binding; self consistent; core electron ... See more keywords