TDOS Quantum Mechanical visual analysis for single molecules

We have analyzed with pedagogical purposes 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 use a calculation level HF/6-311G, spreading the energy eigenvalues around the TDOS spikes and u...

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Bibliographic Details
Published inarXiv.org
Main Authors Contreras, P, Seijas, L, Osorio, Dianela
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 28.05.2021
Subjects
Eigenvalues
Molecular orbitals
Quantum mechanics
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Summary:We have analyzed with pedagogical purposes 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 use a 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.
ISSN:2331-8422