%0 Conference Proceedings
%4 sid.inpe.br/mtc-m16d/2018/10.11.17.09
%2 sid.inpe.br/mtc-m16d/2018/10.11.17.09.58
%@issn 2177-3114
%T Reaction rate of H2CO -! H2 + CO via TST
%D 2018
%A Euclides, Henrique O.,
%A Barreto, Patrícia Regina Pereira,
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%@electronicmailaddress
%@electronicmailaddress patricia.barreto@inpe.br
%E Santos, Walter Abrahão dos,
%E Rodrigues, Italo Pinto,
%E Lima, Jeanne Samara dos Santos,
%E Rodrigues, Aline Castilho,
%E Mateus, Dairo Antonio Cuellar,
%E Moreira, Herbi Júnior Pereira,
%E Barbosa, ivan Márcio,
%E Tenório, Plínio Ivo Gama,
%E Toledo, Rafael Cardoso,
%E Pereira, Yuri Matheus Dias,
%B Workshop em Engenharia e Tecnologia Espaciais, 9 (WETE)
%C São José dos Campos
%8 15-16 ago. 2018
%I Instituto Nacional de Pesquisas Espaciais (INPE)
%J São José dos Campos
%S Anais
%1 Instituto Nacional de Pesquisas Espaciais (INPE)
%K Rate constant, Thermodynamic properties, Quantum chemistry, H2CO, Formaldehyde.
%X In this work, we present the dissociation of formaldehyde, where we have three possible pathways, for the singlet state. The optimized geometry and frequencies where determine at B3LYP/6-311g(2d,d,p) internal to CBS-QB3 methods in the GAUSSIAN09 program. The thermodynamic properties and the reaction rate are calculated using the APUAMA code, applying the tunneling correction ofWigner, Eckart and small curvature transmission coefficient, which is also presented in the Arrhenius form.
%9 Ciência e Tecnologia de Materiais e Controle
%@language pt
%3 11 - [Artigo] Henrique Euclides.pdf