AI Article Synopsis
- The study investigates the reaction between molecular oxygen and nitric oxide(II) using advanced computational methods like coupled cluster and complete active space perturbation theory.
- The research involves geometry optimizations and energy refinements to resolve previous theoretical controversies.
- The final result reveals an estimated activation energy of 6.47 kJ/mol for the reaction.
Article Abstract
The reaction between molecular oxygen and two nitric oxide(II) molecules is studied with high-level ab initio wave function methods, including geometry optimizations with coupled cluster (CCSD(T,full)/cc-pCVTZ) and complete active space with second order perturbation theory levels (CASPT2/cc-pVDZ). The energy at the critical points was refined by calculations at the CCSD(T,full)/aug-cc-pCVTZ level. The controversies found in the previous theoretical studies are critically discussed and resolved. The best estimate of the activation energy is 6.47 kJ/mol.
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| http://dx.doi.org/10.1021/ct100754m | DOI Listing |
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