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Virtual Chemistry Experiments

Molecular Orbital Theory

Topic Concepts Experiment
Overlap of Atomic Orbitals: Sigma Bonding The significance of orbital overlap in forming a chemical bond is explained. Sigma, pi, and delta bonding interactions are explained. The overlap of two s orbitals is illustrated.
Overlap of Atomic Orbitals: Symmetry Requirements The role of wave function sign and orbital symmetry in the overlap of atomic orbitals is discussed. The overlap of an s and py orbital along the z axis is illustrated.
Overlap of Atomic Orbitals The symmetry requirements for overlap to produce a bonding/antibonding interaction are discussed. Orbitals not having compatible symmetries do not interact. Isosurfaces for pairs of orbitals are displayed and allowed to overlap in order to determine whether the orbital symmetries permit a bonding/antibonding interaction.
Bonding in the Hydrogen Molecule The overlap of two hydrogen 1s orbitals to form a sigma bond in the H2 molecule is illustrated. Electron density and isosurface plots are used to illustrate the interaction between two hydrogen atoms as the two atoms are brought close together. The energy diagram is used to predict various properties of the H2 molecule.
Molecular Orbital Diagrams The structure and use of a molecular orbital diagram is explained. Isosurfaces of the various atomic and molecular orbitals are displayed for a series of molecules (see below). Comparison of the atomic and molecular orbitals permits determination of the which atomic orbitals interacted to form the molecular orbital. This page displays the H2 molecular orbital diagram and isosurfaces.
Molecular Orbital Diagram: Hydrogen Fluoride (HF)   The molecular orbital diagram for hydrogen fluoride is displayed. Clicking on an orbital on the diagram displays the isosurface for the orbital.
Molecular Orbital Diagram: Nitrogen (N2)   The molecular orbital diagram for dinitrogen is displayed. Clicking on an orbital on the diagram displays the isosurface for the orbital.
Molecular Orbital Diagram: Fluorine (F2)   The molecular orbital diagram for difluorine is displayed. Clicking on an orbital on the diagram displays the isosurface for the orbital.
Molecular Orbital Diagram: Carbon Monoxide (CO)   The molecular orbital diagram for carbon monoxide is displayed. Clicking on an orbital on the diagram displays the isosurface for the orbital.
Molecular Orbital Diagram: Nitric Oxide (NO)   The molecular orbital diagram for nitric oxide is displayed. Clicking on an orbital on the diagram displays the isosurface for the orbital.
Molecular Orbital Diagram: Carbon Dioxide (CO2)   The molecular orbital diagram for hydrogen fluoride is displayed. Clicking on an orbital on the diagram displays the isosurface for the orbital.
Molecular Orbital Diagram: Water (H2O)   The molecular orbital diagram for water is displayed. Clicking on an orbital on the diagram displays the isosurface for the orbital.
Molecular Orbital Diagram: Ammonia (NH3)   The molecular orbital diagram for ammonia is displayed. Clicking on an orbital on the diagram displays the isosurface for the orbital.

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