Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study

Abstract

Potassium acetate (C₂H₃KO₂) is an essential macromineral for the human body and it is been used in many areas due to its stellar properties. In this study, C₂H₃KO₂ was optimized by applying the density functional theory (DFT) using Gaussian program. The highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO) were plotted. Also, based on the obtained results, the band gap energy was calculated. In addition, the obtained FTIR was compared with its corresponding experimental result. Beside, ultraviolet to visible spectroscopy for the (C₂H₃KO₂) molecule was illustrated. Other theoretical calculations were made and results were plausible when compared with experimental data.

Keywords

• Potassium Acetate,Density function theory (DFT),Molecular orbitals

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