The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O + H2 yields OH + H

التفاصيل البيبلوغرافية
العنوان: The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O + H2 yields OH + H
المؤلفون: Chatfield, David C, Friedman, Ronald S, Lynch, Gillian C, Truhlar, Donald G, Schwenke, David W
المصدر: Journal of Chemical Physics. 98(1)
بيانات النشر: United States: NASA Center for Aerospace Information (CASI), 1993.
سنة النشر: 1993
مصطلحات موضوعية: Inorganic And Physical Chemistry
الوصف: Accurate quantum mechanical dynamics calculations are reported for the reaction probabilities of O(3P) + H2 yields OH + H with zero total angular momentum on a single potential energy surface. The results show that the reactive flux is gated by quantized transition states up to the highest energy studied, which corresponds to a total energy of 1.90 eV. The quantized transition states are assigned and compared to vibrationally adiabatic barrier maxima; their widths and transmission coefficients are determined; and they are classified as variational, supernumerary of the first kind, and supernumerary of the second kind. Their effects on state-selected and state-to-state reactivity are discussed in detail.
نوع الوثيقة: Report
اللغة: English
تدمد: 0021-9606
DOI: 10.1063/1.464627
URL الوصول: https://ntrs.nasa.gov/citations/19930038217
رقم الأكسشن: edsnas.19930038217
قاعدة البيانات: NASA Technical Reports
الوصف
تدمد:00219606
DOI:10.1063/1.464627