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A diatomic molecular orbital diagram is used to understand the bonding of a diatomic molecule. MO diagrams can be used to deduce magnetic properties of a molecule and how they change with ionization. They also give insight to the bond order of the molecule, how many bonds are shared between the two atoms. [12]
Electron configuration in molecules is more complex than the electron configuration of atoms, as each molecule has a different orbital structure. The molecular orbitals are labelled according to their symmetry, [e] rather than the atomic orbital labels used for atoms and monatomic ions; hence, the electron configuration of the dioxygen molecule ...
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.
† Elements with 7p electrons have been discovered, but their electronic configurations are only predicted – save the exceptional Lr, which fills 7p 1 instead of 6d 1. ‡ For the elements whose highest occupied orbital is a 6d orbital, only some electronic configurations have been confirmed. (Mt, Ds, Rg and Cn are still missing).
Molecular orbital diagram of He 2. Bond order is the number of chemical bonds between a pair of atoms. The bond order of a molecule can be calculated by subtracting the number of electrons in anti-bonding orbitals from the number of bonding orbitals, and the resulting number is then divided by two. A molecule is expected to be stable if it has ...
Here [Ne] refers to the core electrons which are the same as for the element neon (Ne), the last noble gas before phosphorus in the periodic table. The valence electrons (here 3s 2 3p 3) are written explicitly for all atoms. Electron configurations of elements beyond hassium (element 108) have never been measured; predictions are used below.
An initial assumption is that the number of molecular orbitals is equal to the number of atomic orbitals included in the linear expansion. In a sense, n atomic orbitals combine to form n molecular orbitals, which can be numbered i = 1 to n and which may not all be the same. The expression (linear expansion) for the i th molecular orbital would be:
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.