STUDI ab-initio MEKANISME PEMBENTUKAN TRANSISI REAKSI OKSIDASI CO OLEH NO2 DI UDARA
DOI:
https://doi.org/10.31958/js.v4i2.64Abstract
The transition state formationÔÇÖs mechanism of CO oxidation reaction by molecule of NO2┬áhas been done using ab-initio computation by Density Functional Theory (DFT). Geometry optimation was done by B3LYP and 6-31G* basis set using HyperGauss and HyperDFT computer software. The result is we hypothese that there was three transition state takes place, therewere┬átrans-Transition State (KTt),┬ácis-Transition State (KTc) and┬ácyclic-Transition State (KTs). All of three was gradually takes place in a very short time intervals.
 
Keywords: density functional theory (DFT), geometry optimation, intermediate, transition state
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