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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]
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.
In chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. The MOT explains the paramagnetic nature of O 2, which valence bond theory cannot explain.
In chemistry, bond order is a formal measure of the multiplicity of a covalent bond between two atoms. As introduced by Gerhard Herzberg, [1] building off of work by R. S. Mulliken and Friedrich Hund, bond order is defined as the difference between the numbers of electron pairs in bonding and antibonding molecular orbitals.
Diagram of the HOMO and LUMO of a molecule. Each circle represents an electron in an orbital; when light of a high enough frequency is absorbed by an electron in the HOMO, it jumps to the LUMO. 3D model of the highest occupied molecular orbital in CO 2 3D model of the lowest unoccupied molecular orbital in CO 2
A diagram showing the bond dipole moments of boron trifluoride. δ- shows an increase in negative charge and δ+ shows an increase in positive charge. Note that the dipole moments drawn in this diagram represent the shift of the valence electrons as the origin of the charge, which is opposite the direction of the actual electric dipole moment.
Transition metal complexes of N 2 have been studied since 1965 when the first complex was reported by Allen and Senoff. [3] This diamagnetic complex, [Ru(NH 3) 5 (N 2)] 2+, was synthesized from hydrazine hydrate and ruthenium trichloride and consists of a [Ru(NH 3) 5] 2+ centre attached to one end of N 2.
The application of VBT and MOT to computations that attempt to approximate the Schrödinger equation began near the middle of the 20th century, but MOT quickly became the preferred approach between the two. The relative computational ease of doing calculations with non-overlapping orbitals in MOT is said to have contributed to its popularity. [1]