Chapter 5 Molecular Orbital Theory

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Presentation transcript:

Chapter 5 Molecular Orbital Theory

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

Interactions of two s orbitals: H2

Interactions of two p orbitals

Interactions of two p orbitals

Interactions of two p orbitals

Interactions of two p orbitals: MO Diagram

Interactions of two d orbitals

Interactions of two d orbitals

Homonuclear Diatomics

Orbital Mixing Orbitals of same symmetry interact. lower E orbital decreases in E. higher e orbital increases in E.

Evidence?

Evidence: Photoelectron Spectroscopy

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

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

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

More complicated: Using symmetry and LCAO’s H2O

More complicated: Using symmetry and LCAO’s H2O

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

CH4 Hybrid Orbitals: Predict Orbital Energies

CH4 MOs: SALC’s for H’s in Td point group 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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