Electrical analogy between a capacitor and the condensed linear response function.

Area of Science:

• Theoretical Chemistry
• Computational Chemistry
• Quantum Chemistry

Background:

• Explores a novel analogy between classical capacitors and conceptual density functional theory (CDFT).
• Draws parallels between electrostatic behavior and chemical reactivity described by the linear response function in CDFT.

Purpose of the Study:

• To illustrate the capacitor analogy on molecular systems.
• To generalize the analogy to larger systems.
• To extend the relationship to other chemical descriptors and offer new physical interpretations.

Main Methods:

• Utilized the ADF package for all calculations.
• Optimized molecules at the PBE0/TZP level, including scalar relativistic effects.
• Developed an in-house Python program for data extraction, visualization, and analysis of condensed linear response functions.

Main Results:

• Demonstrated the capacitor analogy on molecular systems from diatomics to larger molecules.
• Showed the extension of this relationship to other chemical descriptors.
• Provided new physical interpretations for chemical reactivity.

Conclusions:

• The capacitor analogy offers fresh insights into chemical reactivity.
• Enriches the conceptual framework of theoretical chemistry.
• Highlights the utility of electrostatic analogies in understanding chemical phenomena.