Combining extrapolated electron localization functions and Berlin's binding functions for the prediction of...

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Theoretical Chemistry

Background:

• Investigating electronic resonances, particularly dissociative electron attachment (DEA), presents significant computational challenges.
• Previous work extended the charge stabilization method to conceptual density functional theory properties for analyzing DEA in ethene and chlorinated ethene derivatives.

Purpose of the Study:

• To extend computational methods for analyzing DEA by incorporating spatial functions.
• To investigate the utility of the electronic Fukui function and electron localization function for DEA studies.
• To combine electron localization function with Berlin's binding function for enhanced analysis of DEA.

Main Methods:

• Applied charge stabilization method extended to conceptual density functional theory properties.
• Introduced and analyzed electronic Fukui function and electron localization function.
• Combined electron localization function with Berlin's binding function for the first time for DEA studies.

Main Results:

• Extrapolated spatial functions, including electronic Fukui function and electron localization function, are effective for precise localization of unbound electrons.
• The combined electron localization function and Berlin's binding function methodology accurately predicts DEA occurrence and location.
• The study provides deeper insights into the DEA process in the studied molecules.

Conclusions:

• The developed methodology offers a powerful tool for understanding and predicting dissociative electron attachment.
• Spatial functions are crucial for accurate localization of electrons in DEA studies.
• This work advances the computational investigation of electronic resonances and chemical reaction mechanisms.