LUMO


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AcronymDefinition
LUMOLowest Unoccupied Molecular Orbital
References in periodicals archive ?
5 eV is described as the n - [pi]* charge transfer transition from the HOMO in the Si-0 site to the LUMO of the carbonyl group in poly(MEPOSS).
Una caracteristica importante mostrada por los calculos computacionales es la topologia de los orbitales moleculares de frontera en el estado excitado, encontrandose en el nivel HOMO la contribucion de la densidad electronica localizada principalmente sobre el fragmento electro-dador y parte de la contribucion sobre el sistema conjugado, en el caso del orbital LUMO, la densidad electronica se concentra sobre la unidad de [C.
The order of the energy and the thermodynamic properties are found to be reproducible using different functional methods and basis sets but HOMO, LUMO, J-coupling, hyperpolarizabilities, and isotropic and anisotropic shielding are found to depend more on the type of the functional used rather than on the type of the basis set.
If the diffuse functions are included in the employed basis sets, the energy level spacing between the HOMO and LUMO will be further enhanced.
According to the Koopmans theorem (1934), the hardness corresponds to the gap between the HOMO and LUMO orbitals.
Mulliken proposed that donor-acceptor complex formation depends on the degree of charge transfer between the HOMO of the donor and the LUMO of the acceptor [27].
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The HF method was also used to calculate the physical properties of the PAH compounds like electron density, HOMO, LUMO energy levels, bond order and free valance index.
Las interacciones orbitales pueden ocurrir a traves de los enlaces, el acoplamiento decrece exponencialmente con el numero de enlaces pues los electrones del Donor pasan a los orbitales LUMO de las moleculas del puente y luego al Aeeptor.
Esto con el fin de observar ademas de la energia LUMO, si existe otra variable que pueda diferenciar entre agonistas y antagonistas.
But in organic materials such as polymers, they're known as HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital).
It can be seen that, at the B3LYP/6-31G(d)calculation level, the lowest energies of HOMO and LUMO were found with trans-MAEOEA and cis-AEOEA, separately.