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 ?
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 fact, the HOMO and LUMO have the expected it and [pi]* and demonstrate the typical [pi]-type molecular orbital characteristics.
Molecular orbitals and organic chemical reactions, reference ed.
HOMO (energy of the highest occupied molecular orbital, indicates ability to donate electron)
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.
Comprised of 19 chapters, the book will address ideal gas laws, real gases, the thermodynamics of simple systems, thermochemistry, entropy and the second law, the Gibbs free energy, equilibrium, statistical approaches to thermodynamics, the phase rule, chemical kinetics, liquids and solids, solution chemistry, conductivity, electrochemical cells, atomic theory, wave mechanics of simple systems, molecular orbital theory, experimental determination of molecular structure, and photochemistry and the theory of chemical kinetics.
The optimized geometries along with the molecular orbital and vibrational frequency information were be used to calculate over 400 molecular descriptors containing constitutional, topological, geometrical, charge-related, semi empirical and thermo-dynamical descriptors using CODESSA software [16].
They outline the models they use and review molecular orbital theory, then cover the organic main group areas and solids, inorganic-organometallic fields and cluster chemistry, chemistry on the surface, and magnetism in solids.
He pays special attention to the Rayleigh variational method, characterizing it as the essential tool for any practical application both in molecular orbital and valence bond theory.
The ultraviolet photoemission spectra (UPS) and inverse photoemission spectra (IPES) were undertaken to study the molecular orbital placement of both occupied and unoccupied orbitals of the polymers.
Finally, other orbitals may be probed by using electronic excitation prior to the tomography experiment, which would simply populate a higher lying molecular orbital thereby making it the new HOMO.

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