HOMO-LUMO Calculation and Analysis Using DFT method in Gaussian Software || Part 3 || Gaurav Jhaa
In chemistry, HOMO and LUMO are types of molecular orbitals. The acronyms stand for highest occupied molecular orbital and lowest unoccupied molecular orbital, respectively. HOMO and LUMO are sometimes collectively called the frontier orbitals, such as in the frontier molecular orbital theory.
The energy difference between the HOMO and LUMO is the HOMO–LUMO gap. Its size can be used to predict the strength and stability of transition metal complexes, and the colors they produce in solution. As a rule of thumb, the larger a compound's HOMO-LUMO gap, the more stable the compound.
The HOMO level is to organic semiconductors roughly what the maximum valence band is to inorganic semiconductors and quantum dots. The same analogy can be made between the LUMO level and the conduction band minimum.
In organometallic chemistry, the size of the LUMO lobe can help predict where addition to pi ligands will occur.
A SOMO is a singly occupied molecular orbital such as a half-filled HOMO of a radical. This abbreviation may also be extended to semi-occupied molecular orbital.
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