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Structural Inorganic Chemistry: Molecular Orbital Theory

Atomic orbitals

The material on this website aims to help you visualise the 3-dimensional shapes of molecular orbitals. Examples of the different classes of molecular orbitals - s, p and d type - are displayed. These have been produced using the CAChe software which you will have the opportunity to use in the Inorganic Chemistry Laboratory in the Summer Term.

Molecular orbitals are constructed through the linear combination of atomic orbitals (LCAO) method. The shapes of the s, p and d atomic orbitals, as visualised with the CAChe software, can be seen here. The nucleus is shown in pink and the different phases within each atomic orbital are indicated through blue and green colouring.

All the examples are for homonuclear diatomic molecules. The nuclei and the bond between them are shown in pink. In all the following the internuclear axis will be taken as the z direction and different phases within the molecular orbitals are shown by blue and green colouring.

  1. s-molecular orbitals

    1. sg-molecular orbitals
    2. su-molecular orbitals
  2. p-molecular orbitals

    1. pu molecular orbitals
    2. pg molecular orbitals
  3. p-molecular orbitals

    1. dg molecular orbitals

    2. du molecular orbitals

Four examples of atomic orbitals:


Move on to sg-molecular orbitals