Mechanism of Nitric Oxide Oxidation Reaction (2NO+O-2 -> 2NO(2)) Revisited

Описание

Тип публикации: статья из журнала

Год издания: 2011

Идентификатор DOI: 10.1021/ct100754m

Аннотация: 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 pointsПоказать полностьюwas 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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Издание

Журнал: JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Выпуск журнала: Vol. 7, Is. 7

Номера страниц: 2021-2024

ISSN журнала: 15499618

Место издания: WASHINGTON

Издатель: AMER CHEMICAL SOC

Авторы

  • Gadzhiev Oleg B. (NI Lobachevsky State Univ Nizhny Novgorod, Dept Chem, Nizhnii Novgorod 603950, Russia; Russian Acad Sci, Inst Appl Phys, Nizhnii Novgorod 603950, Russia)
  • Ignatov Stanislav K. (NI Lobachevsky State Univ Nizhny Novgorod, Dept Chem, Nizhnii Novgorod 603950, Russia)
  • Gangopadhyay Shruba (Univ Cent Florida, NanoSci Technol Ctr, Dept Chem, Orlando, FL 32826 USA; Univ Cent Florida, Dept Phys, Orlando, FL 32826 USA)
  • Masunov Astem E. (Univ Cent Florida, NanoSci Technol Ctr, Dept Chem, Orlando, FL 32826 USA; Univ Cent Florida, Dept Phys, Orlando, FL 32826 USA)
  • Petrov Alexander I. (Siberian Fed Univ, Dept Met Noble & Rare Met, Inst Nonferrous Met & Mat Sci, Krasnoyarsk 660041, Russia)

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