molecular orbital

(redirected from Molecular orbitals)

molecular orbital

[mə′lek·yə·lər ′ȯr·bəd·əl]
(physical chemistry)
A wave function describing an electron in a molecule.
References in periodicals archive ?
So, when we bring the STM tip very close to the molecule and apply a bias voltage to the tip-sample junction, single electrons can tunnel between template and tip by hopping via nearly unperturbed molecular orbitals, similar to the working principle of a quantum dot gated by an external electrode.
The main requirements of the materials are: (1) enough solubility for solution processability; (2) decreased LUMO level (increased electron affinity) and HOMO level (to achieve air stability) with a low band gap; (3) highly organized microstructure with favourable molecular orbitals packing along the larger and planar pi-system direction.
Most organic dyes and pigments absorb light because they have vr-electrons in adjacent (conjugated) bonds that spread some of their molecular orbitals over a larger part of their structure than just the space between two atoms.
In addition, 3D plots of highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) are shown in Figure 2.
The electronic states can be described on a conceptual level by considering the molecular orbitals which arise in the CdSe/ZnS material.
He covers the subject and methods; atomic states; symmetry ideas and group-theory description; crystal field theory; molecular orbitals and related approaches; electronic structure and chemical bonding; electronic control of molecular shapes and transformations through vibronic coupling; electronic structure investigated by physical methods; stereochemistry and crystal chemistry; electron transfer, redox properties, and electron-conformational effects; and reactivity and catalytic action.
In addition, they determined that the energies of the highest occupied molecular orbitals change oppositely to those of the lowest unoccupied molecular orbitals at the [C.
Modelling of the field-induced conductance increase was done by calculating the styrene molecular orbitals and their associated energy.
When the ring moves to the other position, the molecular orbitals span the entire length, providing an unbroken pathway for electrons.
Based on this agreement, the two companies will port Fujitsu's MOPAC 2000 calculation system -- used for obtaining molecular orbitals from macromolecular structures -- on Compaq's high-performance Tru64 UNIX-based AlphaServers.
Then the nature and the energy of vertical electron transition (the first three singlet-singlet electron transition) and electron density diagrams of molecular orbitals are obtained at the B3LYP/3-21G* optimized ground-state geometries.
Molecular orbitals and organic chemical reactions, reference ed.

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