%0 Journal Article
%4 sid.inpe.br/mtc-m21b/2017/05.31.19.09
%2 sid.inpe.br/mtc-m21b/2017/05.31.19.09.09
%@doi 10.1007/s00894-017-3337-5
%@issn 1610-2940
%T APUAMA: a software tool for reaction rate calculations
%D 2017
%8 June
%9 journal article
%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 henriqueuclides@gmail.com
%@electronicmailaddress patricia.barreto@inpe.br
%B Journal of Molecular Modeling
%V 23
%N 6
%K APUAMA code, Arrhenius, Quantum chemistry, Rate constant, Rovibrational Levels, Thermodynamic properties, TST.
%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-Kooij 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 and intuitive graphic interface, the form fast and practical. As program output, there are several ASCII files with tabulated information for rate constant, rovibrational levels, energy barriers and enthalpy of reaction, Arrhenius-Kooij coefficient, and also, the option to the User save all graphics in BMP format.
%@language en
%3 euclides_apuama.pdf