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A molecular orbital diagram, or MO diagram, is a qualitative descriptive tool explaining chemical bonding in molecules in terms of molecular orbital theory in general and the linear combination of atomic orbitals (LCAO) method in particular.
The qualitative approach of MO analysis uses a molecular orbital diagram to visualize bonding interactions in a molecule. In this type of diagram, the molecular orbitals are represented by horizontal lines; the higher a line the higher the energy of the orbital, and degenerate orbitals are placed on the same level with a space between them.
Added orbital diagrams for molecular orbitals. 16:49, 21 May 2015: 2,020 × 1,070 (138 KB) Officer781: 2pz MO in wrong orientation relative to the other orbitals per the LCAO notation. 16:40, 21 May 2015: 2,020 × 1,070 (138 KB) Officer781: Moved 2s orbital higher in energy as that MO has more hydrogen admixture.
The molecular orbital diagram for the final state describes the electronic nature of the molecule in an excited state. Although in MO theory some molecular orbitals may hold electrons that are more localized between specific pairs of molecular atoms, other orbitals may hold electrons that are spread more uniformly over the molecule.
This lists the character tables for the more common molecular point groups used in the study of molecular symmetry. These tables are based on the group-theoretical treatment of the symmetry operations present in common molecules, and are useful in molecular spectroscopy and quantum chemistry. Information regarding the use of the tables, as well ...
Date/Time Thumbnail Dimensions User Comment; current: 22:16, 7 January 2015: 430 × 648 (58 KB): Rjlanc: defining z as bond direction with x and y for pi orbitals
Figure 1: Diagram illustrating σ molecular orbitals of the triiodide anion. The σ molecular orbitals (MOs) of triiodide can be constructed by considering the in-phase and out-of-phase combinations of the central atom's p orbital (collinear with the bond axis) with the p orbitals of the peripheral atoms. [12]
Walsh diagrams in conjunction with molecular orbital theory can also be used as a tool to predict reactivity. By generating a Walsh Diagram and then determining the HOMO/LUMO of that molecule, it can be determined how the molecule is likely to react. In the following example, the Lewis acidity of AH 3 molecules such as BH 3 and CH 3 + is predicted.