ME 697R Lecture 5.1: First Principles Method - Electronic Structure of Atoms and Molecules

By Xiulin Ruan

Mechanical Engineering, Purdue University, West Lafayette, IN

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Researchers should cite this work as follows:

  • Xiulin Ruan (2019), "ME 697R Lecture 5.1: First Principles Method - Electronic Structure of Atoms and Molecules," https://nanohub.org/resources/31254.

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2004, Mechanical Engineering, Purdue University, West Lafayette, IN

ME 697R Lecture 5.1: First Principles Method - Electronic Structure of Atoms and Molecules
  • Lecture 5.1: Electronic Structure of Atoms and Molecules 1. Lecture 5.1: Electronic Struct… 0
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  • Quantum Mechanics is Needed! 2. Quantum Mechanics is Needed! 57.157157157157158
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  • Schrodinger Equation 3. Schrodinger Equation 224.82482482482484
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  • Hydrogen Atom 4. Hydrogen Atom 455.02168835502169
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  • Quantum Numbers 5. Quantum Numbers 630.66399733066407
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  • Wave Functions for Atomic Orbitals 6. Wave Functions for Atomic Orbi… 970.57057057057057
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  • Wave Functions for Atomic Orbitals 7. Wave Functions for Atomic Orbi… 1131.6983650316984
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  • Hydrogen Atom Orbitals 8. Hydrogen Atom Orbitals 1206.7067067067067
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  • Multi-electron Atoms 9. Multi-electron Atoms 1360.8274941608277
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  • Orbital Energies for Multi-electron Atoms 10. Orbital Energies for Multi-ele… 1702.9362696029364
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  • Ab inito Calculations of Atomic Orbitals 11. Ab inito Calculations of Atomi… 1849.7831164497832
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  • The Hydrogen Molecule 12. The Hydrogen Molecule 2012.9796463129796
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  • Solution Procedure 13. Solution Procedure 2225.8591925258593
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  • Untitled: Slide 14 14. Untitled: Slide 14 2356.3563563563566
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  • Untitled: Slide 15 15. Untitled: Slide 15 2598.098098098098
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  • Untitled: Slide 16 16. Untitled: Slide 16 2628.728728728729
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  • Untitled: Slide 17 17. Untitled: Slide 17 2859.0256923590259
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  • Untitled: Slide 18 18. Untitled: Slide 18 2921.3213213213216
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  • Interactions of Atomic Orbitals in the Formation of H2 19. Interactions of Atomic Orbital… 2951.5181848515181
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  • LCAO: Linear Combination of Atomic Orbitals 20. LCAO: Linear Combination of At… 3241.9085752419087
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  • Combinations of Two p Orbitals (e.g. H2) 21. Combinations of Two p Orbitals… 3430.8975642308978
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  • Combinations of Two Sets of p Orbitals 22. Combinations of Two Sets of p … 3614.6813480146816
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  • Molecular Orbitals for Diatomic Molecules from H2 to Ne2 23. Molecular Orbitals for Diatomi… 3709.642976309643
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  • HOMO and LUMO 24. HOMO and LUMO 3783.9506172839506
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  • Orbital Hybrization for Diamond 25. Orbital Hybrization for Diamon… 3927.4274274274276
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  • Heteronuclear Diatomic Molecules 26. Heteronuclear Diatomic Molecul… 4019.7197197197197
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