![]() Sometimes the LUMO is UNUSUALLY low, like the one indicated in red on the far right. Interactions between the HOMO of the dienophile and the LUMO of the diene are just as favorable from an orbital symmetry perspective. The HOMO is the highest energy MO that has any. While thinking of the valence and conduction band edges as the 'HOMO or LUMO of a crystal' is often quite fruitful, there are some effects present in solids that cannot be understood by this simple pov. These are: the highest occupied molecule orbital or HOMO and the lowest un-occupied molecular orbital or LUMO. Sometimes the HOMO is not only the highest in the molecule but is UNUSUALLY high, like the one indicated in red on the near right. In addition, natural bond orbital (NBO) analysis, intramolecular charge transfer (ICT) mechanism, electronic charge density analysis, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and vertical energy transitions are studied with time-independent and time-dependent level density functional theory. A HOMO/LUMO is just a single energy level. Als HOMO en LUMO ruimtelijk weinig overlap hebben is de kans klein dat een elektron van de ene baan in de andere terechtkomt. As you may recall from section 2.1A, the molecular orbital picture for the hydrogen molecule consists of one bonding σ MO, and a higher energy antibonding σ* MO. Every molecule has a highest occupied molecular orbital (HOMO) and a lowest unoccupied molecular orbital (LUMO). ![]() Let’s take as our first example the simple case of molecular hydrogen, H 2. ![]()
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