molecular orbital


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molecular orbital

[mə′lek·yə·lər ′ȯr·bəd·əl]
(physical chemistry)
A wave function describing an electron in a molecule.
References in periodicals archive ?
By the widely known conception on W-Y *** H-X and the intermolecular profile governed by the molecular orbital once the electronic charge transfer is accounted, the theoretical analysis exposes the capability of systems deprived of lone pairs of electrons for interacting with donors of protons [36, 41-43, 52, 78].
Table 2 shows the occupancy and electron density (ED) of molecular orbitals in 1-MeIm.
According to the resonance theory, the [pi]-electrons on the O14 and O15 atoms can be delocalized into [[pi].sup.*] molecular orbitals on the phenyl ring and cause a bathochromic shift in [[lambda].sub.max] as observed [27].
This can be attributed to the adsorption of the gas molecules that leads to the formation of a novel state near the Fermi level [21], and as a consequence, the conductivity of our introduced anatase Ti[O.sub.2] would be enhanced, which is in agreement with the conclusion induced by the frontier molecular orbital theory.
The BEB calculation requires binding energies and kinetic energies for the molecular orbitals in the target molecule.
Spectroscopy, molecular orbitals and chemical bonding, Science 1967, 157, 13 -24
We nd that the narrow density of states of N- doped GNRs and the bias-dependent effective coupling between the discrete frontier molecular orbitals and the subbands of electrodes are responsible for the observed NDR behavior.
Through molecular orbital calculations, we predict that a range of annelated semibullvalenes (e.g., 3a, 3b, and 4) will be the first examples of condensedphase homoaromatic semibullvalenes.
Colorless molecules do not absorb visible light because the energy difference between the lower and higher molecular orbital is larger than the energy of light at visible wavelengths (Figure 1).
While supporting conjectures with relevant experimental citations, the focus is on use of quantum theory including density functional and frontier molecular orbital calculations to suggest heretofore unobserved properties.

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