کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5394648 1505635 2012 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Asymptotic potentials and rate constants in the adiabatic capture centrifugal sudden approximation for X + OH(X2Π) → OX + H(2S) reactions where X = O(3P), S(3P) or N(4S)
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Asymptotic potentials and rate constants in the adiabatic capture centrifugal sudden approximation for X + OH(X2Π) → OX + H(2S) reactions where X = O(3P), S(3P) or N(4S)
چکیده انگلیسی
► Long- range multipolar coefficients have been calculated for O(3P) + OH, S(3P) + OH and N(4S) + OH reactions. ► The corresponding 2D asymptotic potential energy surfaces have been built up for the 36 or 16 spin-orbit states of S, O + OH and N + OH, respectively. ► Avoided or true crossings arise among the states and give rise to complex potential behaviors. ► The ground state potential including or not the spin-orbit splitting has been used to conduct ACCSA dynamics and test the influence of the long-range part of the potential.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 990, 15 June 2012, Pages 39-46
نویسندگان
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