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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory Method.

Michael Filatov¹, Seunghoon Lee², Hiroya Nakata³

¹Department of Chemistry, Kyungpook National University, Daegu 702-701, South Korea.

The Journal of Physical Chemistry. A

|September 9, 2020

Summary

This study introduces a new computational method to calculate electron affinities directly from neutral molecules, simplifying calculations. The extended Koopmans

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Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

Accurate computation of electron affinities is crucial for understanding molecular properties and reactivity.
Traditional methods often require calculating ionized systems, which can be computationally intensive.
Ensemble density functional theory (DFT) offers a framework for describing electronic states.

Purpose of the Study:

To implement and validate a novel method for calculating electron attachment energies (electron affinities).
To extend the existing extended Koopmans' theorem-state-averaged spin-restricted ensemble-referenced Kohn-Sham (EKT-SSR) formalism to electron affinities.
To enable direct computation of electron affinities and Dyson orbitals for neutral molecules.

Main Methods:

Utilized the state-interaction state-averaged spin-restricted ensemble-referenced Kohn-Sham (SI-SA-REKS or SSR) method.
Employed the extended Koopmans' theorem (EKT) to directly obtain electron affinities and Dyson orbitals.
Tested the EKT-SSR method on closed-shell molecules in ground and excited states, and on diradicals.

Main Results:

The EKT-SSR method successfully computes electron affinities and Dyson orbitals for neutral molecules, bypassing the need to calculate ionized systems.
For ground states, EKT-SSR results closely match standard Kohn-Sham calculations.
For excited states, EKT-SSR predicts an increase in electron affinity correlating with vertical excitation energy.
Calculated electron affinities for diradicals showed an average deviation of ~0.2 eV from experimental data using BH&HLYP functional.

Conclusions:

The EKT-SSR method provides a robust and efficient approach for calculating electron affinities and Dyson orbitals.
This implementation completes the EKT-SSR formalism, enabling calculations for both electron attachment and detachment energies.
Further improvements in density functional parametrization are expected to enhance agreement with experimental data.