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Charge-transfer energy through the dipole moment.

Javier Carmona-Espíndola1, Anaid Flores2, Joel Ireta2

  • 1Departamento de Química, CONAHCYT-Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Ciudad de México 09340, Mexico.

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This study introduces a novel method using molecular dipole moments to accurately calculate charge-transfer energy contributions, avoiding arbitrary population analyses and basis set dependencies in computational chemistry. The approach offers robust and reliable results for interaction energies and excitations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Charge-transfer energy is a controversial component of total interaction energy.
  • Current methods rely on population analysis, leading to arbitrary and basis set-dependent results.
  • Spatial partitioning methods eliminate basis set dependency but still involve arbitrary spatial divisions.

Purpose of the Study:

  • To develop a robust methodology for calculating charge-transfer energy contributions.
  • To eliminate the dependency on population analysis and basis set size.
  • To use the molecular dipole moment as a reference for charge transfer-free systems.

Main Methods:

  • Constrained dipole moment density functional theory methodology.
  • Using reference dipole moments that lack charge transfer or polarization.
  • Calculation of charge-transfer energy contributions and total interaction energies for 13 non-covalent complexes.
  • Determination of two long-range charge-transfer excitations.

Main Results:

  • Calculated charge-transfer energy contributions and excitation energies show excellent agreement with the Hirshfeld methodology.
  • The constrained dipole moment results are independent of population analysis.
  • The method demonstrates robustness against varying charge-transfer strengths and basis set sizes.

Conclusions:

  • The molecular dipole moment serves as a reliable reference for defining charge transfer-free systems.
  • This new methodology overcomes limitations of existing approaches, offering accurate and consistent results.
  • The approach provides a significant advancement in calculating charge-transfer interactions in computational chemistry.