%0 Conference Proceedings
%4 sid.inpe.br/mtc-m16d/2018/01.03.11.18
%2 sid.inpe.br/mtc-m16d/2018/01.03.11.18.01
%@issn 2177-3114
%T APUAMA: a software tool for reaction rate calculations
%D 2017
%A Euclides, Henrique O.,
%A Barreto, Patrícia Regina Pereira,
%@affiliation
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%@electronicmailaddress henriqueuclides@gmail.com
%@electronicmailaddress patricia.barreto@inpe.br
%E Cerqueira, Christopher Shneider,
%E Bürger, Eduardo Escobar,
%E Yassuda, Irineu dos Santos,
%E Rodrigues, Italo Pinto,
%E Lima, Jeanne Samara dos Santos,
%E Oliveira, Mônica Elizabeth Rocha de,
%E Tenório, Plínio Ivo Gama,
%B Workshop em Engenharia e Tecnologias Espaciais, 8 (WETE)
%C São José dos Campos
%8 9-10 ago. 2017
%I Instituto Nacional de Pesquisas Espaciais (INPE)
%J São José dos Campos
%S Anais
%1 Instituto Nacional de Pesquisas Espaciais (INPE)
%K APUAMA code, Rate constant, Quantum chemistry, Rovibrational Levels, Thermodynamic properties.
%X APUAMA is a free software designed to determine the reaction rate and thermodynamic properties of chemical species of a reagent system. With data from electronic structure calculations, the APUAMA determine the rate constant with tunneling correction, such as Wigner, Eckart and small curvature, and also, include the rovibrational level of diatomic molecules. The results are presented in the form of Arrhenius form, for the reaction rate, and the thermodynamic properties are written down in the polynomial form. The word APUAMA means fast in Tupi-Guarani Brazilian language, then the code calculates the reaction rate on a simple, intuitive graphic interface, the form fast and practical. As program output, there are several text files with tabulated information for rate constant, rovibrational levels, energy barriers and enthalpy of reaction, Arrhenius coefficient, and also, the option to the User save all graphics in BMP format.
%9 Ciência e Tecnologia de Materiais e Controle
%@language en
%3 1_[ARTIGO] Henrique Euclides.pdf