Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges

Area of Science:

• Computational Chemistry
• Theoretical Chemistry
• Quantum Chemistry

Background:

• Temporary anions are crucial in understanding electron-driven chemical processes.
• The charge stabilization method is established for calculating temporary anion energies.
• Conceptual density functional theory (DFT) provides insights into chemical reactivity.

Purpose of the Study:

• To integrate the charge stabilization method with conceptual DFT and the quantum theory of atoms in molecules.
• To extend these methods for studying nuclear Fukui functions and bond critical points in temporary anions.
• To investigate temporary anions of ethene and chlorinated ethene compounds undergoing dissociative electron attachment (DEA).

Main Methods:

• Charge stabilization method
• Conceptual density functional theory (DFT)
• Quantum theory of atoms in molecules (QTAIM)
• Calculation of nuclear Fukui functions, atom-condensed electronic Fukui functions, and bond critical points.

Main Results:

• The combined method successfully detected multiple valence resonance states (Π and Σ) in temporary anions.
• Distinct differences in nuclear forces and electron distributions were observed between the Π and Σ states.
• The study provides a deeper characterization of the dissociative electron attachment (DEA) mechanism.

Conclusions:

• The integration of charge stabilization with conceptual DFT offers a cost-effective approach for studying temporary anions.
• This combined methodology provides valuable insights into the nature of resonance states and DEA processes.
• The findings align with previous research, validating the utility of this computational approach.