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.
References in periodicals archive ?
AM1 and PM3 provide nearly closed arrangement for the activity of the studied molecules with respect to the calculated values of the energy of the highest occupied molecular orbital. Although AM1 uses the same basic approximation as MNDO, AM1 has a different trend than MNDO.
However, the the Energy of the Highest Occupied Molecular Orbital ([E.sub.HOMO]) and the total energy for the reaction products in Table 1 reveal that the product has more stability, in this state the product new buckyball [C.sub.84][H.sub.2] (IV), most stable among the four new buckyballs, was [C.sub.84][H.sub.2] (IV) with an increase in the Ehomo, that is (-0.5197 eV), (-0.4968 eV), and (-0.6955 eV) relative to [C.sub.84][H.sub.2] (I), [C.sub.84][H.sub.2] (II), and [C.sub.84][H.sub.2] (III), respectively.
The electronic properties such as highest occupied molecular orbital ([E.sub.HOMO]) energy, lowest unoccupied molecular orbital ([E.sub.LUMO]) energy, and the energy gap ([E.sub.g] = [E.sub.LUMO] - [E.sub.HOMO]), the dipole moment ([mu]) were calculated.
The aim of our calculation is to calculate the following quantum chemical indices: the energy of highest occupied molecular orbital ([E.sub.HOMO]), the energy of lowest unoccupied molecular orbital ([E.sub.LUMO]), energy gap ([DELTA]E), hardness ([eta]), softness ([omega]), electrophilicity index ([omega]), the fraction of electrons transferred ([DELTA]N) from inhibitor molecule to the metal surface, and energy change when both processes occur, namely, charge transfer to the molecule and backdonation from the molecule ([DELTA][E.sub.backdonation]), and correlate these with the experimental observations.
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