Theoretical Study of C2H5 + NCO Reaction: Mechanism and Kinetics
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چکیده
منابع مشابه
Theoretical Study of ClOO + NO Reaction: Mechanism and Kinetics.
Theoretical investigations are performed on mechanism and kinetics of the reaction of halogen peroxy radical ClOO with NO radical. The electronic structure information for both of the singlet and triplet potential energy surfaces (PESs) is obtained at the MP2/6-311 + G(2df) level of theory, and the single-point energies are refined by the CCSD(T)/6-311 + G(2df) level. The rate constants for var...
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ژورنال
عنوان ژورنال: Journal of Chemistry
سال: 2018
ISSN: 2090-9063,2090-9071
DOI: 10.1155/2018/3036791