highest occupied molecular orbital


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highest occupied molecular orbital

[‚hī·əst ¦äk·yə·pīd mə¦lek·yə·lər ′ȯr·bə·təl]
(physical chemistry)
The highest-energy molecular orbital that is occupied by electrons. Abbreviated HOMO.
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References in periodicals archive ?
Where HOMO is the energy of the highest occupied molecular orbital and LUMO is the energy of the lowest unoccupied molecular orbital.
A]), dipole moment (D), ovality, LogP, total energy, and the differences in the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) (Table 1).
The energy of the highest occupied molecular orbital (EHOMO), the energy of the lowest unoccupied molecular orbital (ELUMO) and the energy gap (DE) were calculated (Table-1).
As well, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) gap indicates some overlap with the reported photo-toxic window of PAHs and makes them important to study from a biodegradation perspective.
Moreover, eigenvalues of the lowest unoccupied molecular orbital (LUMO), highest occupied molecular orbital (HOMO) and their energy gap reflect the chemical activity of the molecule.

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