화학공학소재연구정보센터
Chemical Physics Letters, Vol.680, 61-68, 2017
Elementary reaction profile and chemical kinetics study of [C(D-1)/(P-3) + SiH4] with the CCSD(T) method
Carbon and silicon-based molecules are omnipresent in the fields of combustion, atmospheric, semiconductor, and astronomical chemistry, among others. This paper reports the underlying elementary reactions for the [C(D-1) + SiH4] and [C(P-3) + SiH4] reaction profiles, optimized geometries of the intermediates, transition states (at the CCSD(T) level), RRKM and TST rate constants, and the corresponding branching ratios. Previously unreported van der Waals complex intermediates have been found for both reactions. (C) 2017 Elsevier B.V. All rights reserved.