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Understanding Molecular Orbital Theory Interactions: H2 and H2O Examples

Explore interactions of atomic orbitals in H2 and H2O using symmetry-adapted linear combinations. See how orbital energies change and predict molecular orbitals in different molecules.

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Understanding Molecular Orbital Theory Interactions: H2 and H2O Examples

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  1. Chapter 5Molecular Orbital Theory

  2. Interactions of two s orbitals: H2 Look at combinations of 1s wavefunctions:

  3. Interactions of two s orbitals: H2

  4. Interactions of two p orbitals

  5. Interactions of two p orbitals

  6. Interactions of two p orbitals

  7. Interactions of two p orbitals: MO Diagram

  8. Interactions of two d orbitals

  9. Interactions of two d orbitals

  10. HomonuclearDiatomics

  11. Orbital Mixing Orbitals of samesymmetry interact.lower E orbital decreasesin E.higher e orbital increases in E.

  12. Evidence?

  13. Evidence: Photoelectron Spectroscopy

  14. What about different atoms? How do you know relative atomic orbital energies?

  15. More complicated: Using symmetry and LCAO’s H2O Look at what happens to H 1s orbitals

  16. More complicated: Using symmetry and LCAO’s H2O Look at what happens to H 1s orbitals

  17. More complicated: Using symmetry and LCAO’s H2O

  18. More complicated: Using symmetry and LCAO’s H2O

  19. In general: Use Symmetry Adapted Linear Combinations of Atomic Orbitals (SALCs) for terminal atoms and combine with atomic orbitals (AOs) of central atom. Examples of sigma-only bonding SALCs: (see file SigmaMOdiagramsforTMs; see SALC_O For SALCs for sigma and pi bonding. Td C3v

  20. CH4 Hybrid Orbitals: Predict Orbital Energies

  21. CH4 MOs: SALC’s for H’s in Td point group. Then relate those to C’s orbitals to predict MOs.

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