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Probing the ionization potentials of the formaldehyde dimer.

Gabriel L C de Souza1, Kirk A Peterson2

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This study computationally determined ionization potentials for formaldehyde dimers using advanced quantum chemistry methods. Results show excellent agreement with experimental data for the monomer, motivating further photoionization studies of the dimer.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Formaldehyde dimer (H2CO)2 is a key molecule in atmospheric and interstellar chemistry.
  • Understanding its electronic properties, such as ionization potentials (IPs), is crucial for interpreting experimental data.

Purpose of the Study:

  • To computationally investigate the ionization potentials (IPs) of the formaldehyde dimer.
  • To provide high-level theoretical predictions to guide experimental photoionization studies.

Main Methods:

  • Employed high-level coupled cluster theory, including equation-of-motion ionization potential coupled-cluster with single and double (EOMIP-CCSD) excitations.
  • Utilized large correlation-consistent basis sets with extrapolation to the complete basis set limit.
  • Calculated IPs for both C2h and Cs conformers of the formaldehyde dimer.

Main Results:

  • Computed twelve lowest-lying IPs for both C2h and Cs formaldehyde dimer conformers.
  • Achieved excellent agreement between different high-level computational approaches.
  • Obtained excellent agreement for formaldehyde monomer IPs compared to experimental data.
  • Calculated binding energy of -4.71 kcal/mol for the C2h dimer and isomerization energy of 0.76 kcal/mol.

Conclusions:

  • This work presents the first high-level theoretical determination of IPs for formaldehyde dimer conformers.
  • The findings provide valuable data for experimental photoionization investigations.
  • The calculated binding and isomerization energies offer insights into dimer stability.