What is a Molecular Orbital

What is a Molecular OrbitalThis function can be employed to calculate physical and chemical properties including the probability of finding an electron in any specific area.

The word orbital was introduced by Robert S. Mulliken in 1932 as an abbreviation with regard to one electron orbital wave function. At an elementary level it is utilized to explain the region of space where the function has an important amplitude.

Molecular orbitals are often constructed by mixing hybrid orbitals or atomic orbitals from every atom of the molecule or other molecular orbitals from groups of atoms. They can be quantitatively determined using the Hartree Fock or self-consistent field (SCF) methods.

Highest Occupied Molecular Orbital

HOMO and LUMO are acronyms with regard to lowest unoccupied molecular orbital and highest occupied molecular orbital, respectively. The power difference between the LUMO and HOMO is called the HOMO LUMO gap. HOMO and LUMO are occasionally known as frontier orbitals.

Approximately, the HOMO level is to organic semiconductors what the valence band highest is to quantum dots and inorganic semiconductors. The identical analogy exists among the LUMO level and the conduction band minimum.

In organometallic chemistry, the size of the LUMO lobe can assist predict in which addition to pi ligands will take place.


A SOMO is actually a singly occupied molecular orbital including half filled HOMO of a radical.

Types of Molecular Orbitals

Molecules, from simple diatomic ones to macromolecules composed of hundreds of atoms or more, come in numerous sizes and shapes. The word molecular geometry is employed to describe the form of a molecule or polyatomic ion as it would appear to the eye. 

When several atoms approach one another closely enough, sets of valence shell electrons often fall under the influence of two and occasionally more, nuclei. Electrons proceed to occupy new areas of space that permit them to see the nuclear charge of numerous nuclei.

You can find three types of molecular orbitals that electrons may occupy.

1. Bonding molecular orbitals. Bonding molecular orbitals correspond to areas where electron density increases between two, occasionally more, nuclei. When these orbitals are occupied via electrons, the electrons see more positive nuclear charge than they might if the atoms had not get together.

2. Nonbonding molecular orbitals. Nonbonding molecular orbitals strongly resemble atomic orbitals localized around an individual nucleus. They are known as nonbonding as their occupation by electrons confers no net benefit toward maintaining the atoms together.

3. Antibonding molecular orbitals. One antibonding molecular orbital is created for each bonding molecular orbital that is formed.

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