Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 7, Issue 7, Pages 2021-2024Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct100754m
Keywords
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Funding
- U.S. National Science Foundation [CHE-0832622]
- Government of the Russian Federation [11.G34.31.0014]
- RFBR [11-03-00085]
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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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