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.
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