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Calculating Bond Capacities by Linear Response Methods.

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Bond capacities quantify electron density transfer between atoms, crucial for modeling charge flow in force fields. Their calculation is robust across various theoretical methods and basis sets.

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Area of Science:

  • Computational chemistry
  • Theoretical chemistry
  • Quantum chemistry

Background:

  • Bond capacities are atom-atom condensed density response functions.
  • They quantify electron density transfer between atoms, essential for modeling charge flow in force fields.

Purpose of the Study:

  • To implement and evaluate bond capacities using linear response methods.
  • To assess the sensitivity of bond capacities to theoretical methods and basis sets.
  • To analyze the transferability and chemical structure dependence of bond capacities.

Main Methods:

  • Linear response methods for calculating bond capacities.
  • Minimal basis iterative stockholder definition of atoms in molecules.
  • Evaluation across Hartree-Fock, density functional theory, and multiconfigurational self-consistent field levels of theory.

Main Results:

  • Bond capacities show moderate sensitivity to the level of theory.
  • Insensitive to basis set quality beyond polarized double-ζ.
  • Demonstrate high transferability and conformity to functional group concepts.
  • Rapid decay in nonconjugated systems, slower decay with oscillation in conjugated systems.

Conclusions:

  • Bond capacities are reliable descriptors of charge flow, transferable across chemical structures.
  • The implemented method provides a robust way to calculate these essential quantities.
  • Understanding bond capacities aids in developing accurate force fields and predicting chemical behavior.