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Metadados

%0 Conference Proceedings
%4 sid.inpe.br/mtc-m16d/2019/08.26.18.30
%2 sid.inpe.br/mtc-m16d/2019/08.26.18.30.17
%@issn 2177-3114
%T Reaction rate of HCCO(2A) via TST
%D 2019
%A Euclides, Henrique de Oliveira,
%A Barreto, Patrícia Regina Pereira,
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%@electronicmailaddress
%@electronicmailaddress patricia.barreto@inpe.br
%B Workshop em Engenharia e Tecnologia Espaciais, 10 (WETE)
%C São José dos Campos
%8 07-09 ago. 2019
%I Instituto Nacional de Pesquisas Espaciais (INPE)
%J São José dos Campos
%S Anais
%1 Instituto Nacional de Pesquisas Espaciais (INPE)
%K Rate constant, Quantum chemistry, HCCO, Ketenyl radical.
%X In this work, we present the reaction rate and dissociation of ketenyl radical HCCO, where we found two possible pathways for the doublet state (2A). The optimized geometries and frequencies were determined at B3LYP/6-311g(2d,d,p) internal to CBSQB3 methods. The reaction rates are calculated using the APUAMA code, applying the tunneling correction of Wigner, Eckart and small curvature transmission coefficient (SCT), and the total reaction rate is presented in the Arrhenius form as k(2A)(s􀀀1) = 3:16 1058T􀀀57:21exp(􀀀361:01 kcal mol􀀀1=RT).
%9 CMS
%@language pt
%3 32 -[Artigo] Henrique de Oliveira Euclides.pdf

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