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Communication: Correct charge transfer in CT complexes from the Becke'05 density functional.

Axel D Becke1, Stephen G Dale1, Erin R Johnson1

  • 1Department of Chemistry, Dalhousie University, 6274 Coburg Road, P.O. Box 15000, Halifax, Nova Scotia B3H 4R2, Canada.

The Journal of Chemical Physics
|June 10, 2018
PubMed
Summary

Density-functional theory (DFT) methods often err in charge-transfer (CT) complex calculations. The Becke'05 (B05) functional accurately predicts charge transfer, potentially solving the long-standing delocalization error in DFT.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Generalized gradient approximation (GGA) density functionals and hybrids with low exact-exchange fractions exhibit significant errors in charge-transfer (CT) complex properties.
  • This
  • delocalization
  • error also affects CT excitation energy computations, remaining an unresolved issue in density-functional theory (DFT).

Purpose of the Study:

  • To investigate the performance of the 100% exact-exchange Becke'05 (B05) density functional for charge-transfer (CT) complexes.
  • To assess B05's potential to resolve the delocalization error in DFT.

Main Methods:

  • Utilized the Becke'05 (B05) density functional, a 100% exact-exchange-based functional.
  • Employed a variational approach, consistent with previous work on B05min dipole moments.

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Main Results:

  • B05 accurately predicts charge transfer in classic CT complexes, including electron donors like NH3, C2H4, HCN, and C2H2, and acceptors like F2 and Cl2.
  • The results indicate excellent charge transfer predictions, addressing the known limitations of other DFT functionals.

Conclusions:

  • The Becke'05 (B05) functional shows promise as a solution to the delocalization error in density-functional theory.
  • B05 is demonstrated to be an accurate DFT for thermochemistry and CT complex properties.