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Structure Optimization of Temporary Anions.

Zsuzsanna Benda1, Kerstin Rickmeyer1, Thomas-C Jagau1

  • 1Department of Chemistry , University of Munich (LMU) , D-81377 Munich , Germany.

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This study benchmarks the complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) method for temporary anions. The method shows good agreement with experimental data for electron affinities and structural changes, validating its use in theoretical chemistry.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Computational Chemistry

Background:

  • Temporary anions are crucial intermediates in many chemical processes.
  • Accurate theoretical methods are needed to study their properties.
  • The complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) method is a promising approach.

Purpose of the Study:

  • To benchmark the CAP-EOM-CC method for calculating properties of temporary anions.
  • To assess the accuracy of different approximations within the CAP-EOM-CC framework.
  • To compare theoretical predictions with experimental data from electron spectroscopy.

Main Methods:

  • Utilizing the complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) method.
  • Performing structure optimizations for temporary anions.
  • Employing various basis sets to evaluate basis set dependence.
  • Comparing results with experimental techniques like electron transmission spectroscopy and electron-energy loss spectroscopy.

Main Results:

  • The second-order approximation (CAP-EOM-CC with singles and doubles excitations) provides results close to the full CAP-EOM-CCSD.
  • Basis set dependence for adiabatic and vertical quantities is similar.
  • Good agreement was found for adiabatic electron affinities and structural changes of acrylonitrile and methacrylonitrile anions.
  • The method accurately reproduces electron affinities for cis- and trans-hexatriene isomers.

Conclusions:

  • The CAP-EOM-CC method is a reliable tool for studying temporary anions.
  • Structure optimizations enhance the accuracy of theoretical predictions.
  • Further investigation is needed for discrepancies observed in the 3π* resonance of trans-hexatriene.