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Nonlocalized molecular orbital model

Several other molecular orbital models have been applied to the analysis of VCD spectra, primarily using CNDO wave functions. The nonlocalized molecular orbital model (NMO) is the MO analog of the charge flow models, based on atomic contributions to the dipole moment derivative (38). Currents are restricted to lie along bonds. An additional electronic term is introduced in the MO model that corresponds to s-p rehybridization effects during vibrational motion. [Pg.131]

Rotational and Dipole Strength Calculations for the CH-Stretching Vibrations of L-alanine Using the Localized Molecular Orbital, Nonlocalized Molecular Orbital, Atomic Polar Tensor, and Fixed Partial Charge Models ... [Pg.169]

Approximate models include the coupled oscillator (CO), the fixed partial charge (FPC), the chaige flow (CF), the ring current, the dynamic polarizability (DP), the bond dipole (BD), the localized molecular orbital (LMO) the nonlocalized molecular orbital (NMO), the atomic polar tensor (APT), and the locally distributed origins gauge... [Pg.383]


See other pages where Nonlocalized molecular orbital model is mentioned: [Pg.266]    [Pg.94]    [Pg.200]    [Pg.384]    [Pg.153]    [Pg.91]    [Pg.692]   
See also in sourсe #XX -- [ Pg.266 ]




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