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Excitation/Relaxation Analysis of Electronic Transitions Using Difference Density Natural Orbitals.

Andrew J Bovill1, Ali Abou Taka1, Hassan Harb1

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Summary
This summary is machine-generated.

This study introduces a new framework to analyze electronic excitations by separating electron promotion from orbital relaxation. This method provides clear excitation and relaxation numbers for better understanding molecular behavior.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Photochemistry

Background:

  • Understanding electronic excitations is crucial for photochemistry and photophysics.
  • Orbital reorganization plays a key role in characterizing electronic transitions.

Purpose of the Study:

  • To introduce a novel excitation/relaxation framework for analyzing electronic transitions.
  • To separate electron promotion and orbital relaxation contributions within Δ-self-consistent-field (ΔSCF) calculations.
  • To generalize existing orbital models using difference density natural orbitals (DDNOs).

Main Methods:

  • Developed an excitation/relaxation framework based on ΔSCF theory.
  • Defined excitation number and relaxation number to quantify electron promotion and relaxation.
  • Utilized difference density natural orbitals (DDNOs) for formulation.
  • Derived modified Slater-Condon rules in the DDNO basis.

Main Results:

  • The framework successfully separates electron promotion and orbital relaxation.
  • Integer excitation numbers and interpretable relaxation numbers were obtained.
  • The derived DDNOs allow visualization of particle/hole and relaxation pairs.
  • Transition dipole moments and oscillator strengths can be directly evaluated.

Conclusions:

  • The new framework provides a clear and quantitative method for analyzing electronic excitations.
  • DDNOs offer valuable insights into the nature of electronic transitions and orbital reorganization.
  • This approach enhances the understanding of photochemical and photophysical processes.