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Electron affinity of NO.

Charles A Arrington1, Thom H Dunning, David E Woon

  • 1Department of Chemistry, Furman University, Greenville, South Carolina 28613, USA.

The Journal of Physical Chemistry. A
|October 20, 2007
PubMed
Summary
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Calculating the electron affinity of nitric oxide (NO) is computationally challenging. Advanced coupled cluster methods accurately predict NO

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Physics

Background:

  • The electron affinity of nitric oxide (NO) is experimentally determined to be 0.026 eV.
  • This low value presents significant computational challenges for ab initio calculations.
  • Accurate prediction requires careful selection of computational methods and basis sets.

Purpose of the Study:

  • To computationally determine the electron affinity of NO using advanced quantum chemical methods.
  • To investigate the accuracy of coupled cluster methods for predicting properties of NO and its anion (NO-).
  • To provide accurate theoretical benchmarks for the electron affinity and related molecular properties of NO.

Main Methods:

  • Utilized augmented correlation-consistent basis sets.

Related Experiment Videos

  • Employed various coupled cluster (CC) methods, including CCSD(T).
  • Extrapolated calculations to the complete basis set (CBS) limit.

    • Main Results:

    • Calculated electron affinity (EA0) of NO is 0.028 eV using CCSD(T)/CBS.
    • Computed bond dissociation energies for NO (622 kJ/mol) and NO- (487 kJ/mol) show excellent agreement with experimental data.
    • Vibrational wavefunctions derived from potential energy curves accurately predict Franck-Condon factor ratios.

    Conclusions:

    • Coupled cluster methods, particularly CCSD(T) with appropriate basis sets and CBS extrapolation, are highly effective for calculating the electron affinity of NO.
    • The theoretical results strongly support the experimental electron affinity value.
    • This study provides a robust computational framework for investigating systems with low electron affinities.