Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges
Copyright policy )Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges
The charge stabilization method has often been used before for obtaining energies of temporary anions. Herein, we combine this method for the first time with conceptual density functional theory (DFT) and quantum theory of atoms in molecules by extending it to the study of nuclear Fukui functions, atom-condensed electronic Fukui functions, and bond critical points. This is applied to temporary anions of ethene and chlorinated ethene compounds, which are known to undergo dissociative electron attachment (DEA). It appears that the method is able to detect multiple valence resonance states in the same molecule, namely, a Π and a Σ state. The obtained nuclear and atom-condensed electronic Fukui functions are interpreted as nuclear forces and electron distributions, respectively, and show clear differences between the Π and Σ states. This enables a more profound characterization and understanding of how the DEA process proceeds. The conclusions are in line with findings from earlier publications, proving that the combination of conceptual DFT with the charge stabilization method yields reasonable results at rather low computational cost.
RESONANCE ENERGIES, Quantum theory of atoms in molecules, Physics, Atomic, Molecular & Chemical, NEGATIVE ELECTRON-AFFINITIES, BOUND-STATES, PARAMETERS, 09 Engineering, ATOMS, CHEMISTRY, Computational methods, Conceptual density functional theory, 40 Engineering, Science & Technology, 02 Physical Sciences, Chemical Physics, Chemistry, Physical, Physics, GAUSSIAN-BASIS SETS, 34 Chemical sciences, LIFETIMES, CORRELATED MOLECULAR CALCULATIONS, ATTACHMENT, Chemistry, Physical Sciences, 51 Physical sciences, 03 Chemical Sciences
RESONANCE ENERGIES, Quantum theory of atoms in molecules, Physics, Atomic, Molecular & Chemical, NEGATIVE ELECTRON-AFFINITIES, BOUND-STATES, PARAMETERS, 09 Engineering, ATOMS, CHEMISTRY, Computational methods, Conceptual density functional theory, 40 Engineering, Science & Technology, 02 Physical Sciences, Chemical Physics, Chemistry, Physical, Physics, GAUSSIAN-BASIS SETS, 34 Chemical sciences, LIFETIMES, CORRELATED MOLECULAR CALCULATIONS, ATTACHMENT, Chemistry, Physical Sciences, 51 Physical sciences, 03 Chemical Sciences
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