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MOVBETMolecular Orbital (Into) Valence Bond Exponential Transformation
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Not exclusively idealized on the basis of theoretical chemistry by means of the molecular orbital calculations either by taking into account the ab initio formalism or even the hybrid functional of the Density Functional Theory (DFT) [47], but the evolution of the hydrogen bond studies was also supported by experimental evidences, mainly those based on the infrared and microwave spectroscopy [48-49].
The appearance of polaron and bipolaron energy levels within the energy bands of molecular orbitals is responsible for the excellent p-type conductivity of the samples.
Fenske, "Molecular orbital study of bonding, conformations, and reactivity of transition-metal complexes containing unsaturated organic ligands.
Caption: Figure 7: Frontier molecular orbitals of the dyes calculated with DFT on a B3LYP/6-31G (d) level.
The net atomic charge and Frontier molecular orbitals (FMOs) were also performed at the same level of theory.
These conclusions inferred from the frontier molecular orbital theory are in accordance with those of the adsorbing parameter analyses.
* Text files, named "<molecule>.bun," containing molecular orbital data needed for computing TICS (51 files).
where first, second, and third terms on the right-hand side are the molecular orbital (MO) energy, the Coulomb energy, and the exchange-repulsion energy, respectively.
Through the analyses of the calculated electronic structures and the bias- dependent transmission coefcients, 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 N-doped GNRs are responsible for the observed NDR phenomenon.
His academic books are "Modern Quantum Chemistry : Istanbul Lectures" (Academic Press, 1965), "Sigma Molecular Orbital Theory" (Yale Press,1970), "Three Approaches to Electron Correlation in Atoms and Molecules" (with K.
A strong electron donating group at the stilbenylacetylide ligands, such as N[(Ph).sub.2], destabilize the highest occupied molecular orbital that is mostly localized on stilbenylacetylides.
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