Abstrak
<div><p>The transition state formation’s mechanism of CO oxidation reaction by molecule of NO<sub>2</sub> has 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 <em>trans</em>-Transition State (KT<sub>t</sub>), <em>cis</em>-Transition State (KT<sub>c</sub>) and <em>cyclic</em>-Transition State (KT<sub>s</sub>). All of three was gradually takes place in a very short time intervals.</p><p> </p><p>Keywords: density functional theory (DFT), geometry optimation, intermediate, transition state</p><div> </div></div>
Kata kunci
Sainstek : Jurnal Sains dan Teknologi