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An Orthogonal Electronic State View on Charge Delocalization and Transfer.

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We developed a new configuration interaction (CI) framework using charge-localized determinants. This method clarifies charge delocalization in chemical bonds and electron transfer, crucial for understanding water dimer interactions.

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Area of Science:

  • Quantum chemistry
  • Computational chemistry
  • Chemical physics

Background:

  • Configuration interaction (CI) is a quantum chemical method.
  • Understanding electron distribution and charge transfer is key in chemical bonding and reactions.
  • The nature of the hydrogen bond in water dimer has been debated.

Purpose of the Study:

  • To present a novel configuration interaction (CI) framework using charge-localized determinants.
  • To provide a clear interpretation of adiabatic states as resonance hybrids.
  • To define electronic coupling for electron transfer processes and analyze the water dimer hydrogen bond.

Main Methods:

  • Expressing the electronic Hamiltonian in a basis of charge-localized determinants.
  • Independently generating adiabatic CI states and charge-localized CI states via diagonalization.
  • Analyzing the water dimer hydrogen bond using the developed CI framework.

Main Results:

  • The CI framework offers a straightforward interpretation of adiabatic states as resonance hybrids.
  • Charge-localized states provide a clear definition of electronic coupling for electron transfer.
  • Analysis of the water dimer reveals small overall charge transfer but highlights the importance of ionic contributions for accurate potential energy surfaces.

Conclusions:

  • The presented CI framework effectively describes charge delocalization and electron transfer.
  • Ionic contributions, though small in magnitude, are critical for accurately modeling the water dimer's potential energy surface.
  • This approach provides valuable insights into chemical bonding and intermolecular interactions.