Year:2022   Volume: 4   Issue: 3   Area:

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Hussein NEAMA NAJEEB, Hassan A.MAJEED, Mohammed J.JADER

THEORETICAL STUDIES OF [KMNO4]X USING FIRST PRINCIPLES CALCULATIONS

In this study, using the Gaussian View program and using ‎Stuttgart Dresden Triple Zeta (SDD) as the basis function, the ‎detection of pure potassium permanganate dye KMnO4 doped with ‎functional groups (x is 1NH2, 2NH2, 1CH3, 2CH3) were investigated. ‎Electronic and spectral properties were examined. The electronic ‎properties included the study of the HOMO and the LUMO gap, ‎energy gap, electronic affinity, ionic potential, and the calculation of ‎the energies in the ground state of the pure and doped dye. As for the ‎spectral properties, it included the study of electronic transitions and ‎the ratios of the transitions occurring in the energy levels by solving ‎the time-dependent Schrödinger equation, as well as studying the ‎infrared spectra to know the type of bonds and their locations.‎

Keywords: Potassium Permanganate, First Principles

http://dx.doi.org/10.47832/2717-8234.12.42


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