TDOS QUANTUM MECHANICAL VISUAL ANALYSIS FOR SINGLE MOLECULES Page No: 5239-5245

P. Contreras, L. Seijas & D. Osorio

Keywords: Densities of states, molecular orbital diagrams, computational quantum chemistry.

Abstract: With pedagogical purposes, we have analyzed the relation of the total densities of states (TDOS/PDOS/OPDOS) and molecular orbital diagrams (MOD) for single and isolated molecules of Water and Nitrogen. We used the calculation level HF/6-311G, spreading the energy eigenvalues around the TDOS spikes and using the Mulliken visual analysis in Multiwfn to showcase our findings. We discuss the possibility to use these electrons’ orbit population diagrams, in conjunction with the more intuitive MOD diagrams to teach the Quantum Mechanics of simple molecular isolated structures.



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