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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.
Molecular orbital theory was seen as a competitor to valence bond theory in the 1930s, before it was realized that the two methods are closely related and that when extended they become equivalent. Molecular orbital theory is used to interpret ultraviolet–visible spectroscopy (UV–VIS). Changes to the electronic structure of molecules can be ...
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]
In the simple MO diagram of H 2 O, the 2s orbital of oxygen is mixed with the premixed hydrogen orbitals, forming a new bonding (2a 1) and antibonding orbital (4a 1). Similarly, the 2p orbital (b 1) and the other premixed hydrogen 1s orbitals (b 1) are mixed to make bonding orbital 1b 1 and antibonding orbital 2b 1. The two remaining 2p ...
Localized molecular orbitals are molecular orbitals which are concentrated in a limited spatial region of a molecule, such as a specific bond or lone pair on a specific atom. They can be used to relate molecular orbital calculations to simple bonding theories, and also to speed up post-Hartree–Fock electronic structure calculations by taking ...
The orbital diagram breaks down as follows: The 18 framework molecular orbitals, (MOs), derived from the 18 boron atomic orbitals are: 1 bonding MO at the center of the cluster and 5 antibonding MOs from the 6 sp-radial hybrid orbitals; 6 bonding MOs and 6 antibonding MOs from the 12 tangential p-orbitals.
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.