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Miscellaneous Properties - UV Spectra, Ionization Energies, and Electron Affinities

5 Miscellaneous Properties - UV Spectra, Ionization Energies, and Electron Affinities [Pg.431]

All the properties that can be calculated by ab initio methods can in principle also be calculated semiempirically, bearing in mind that the more the molecule of interest differs from the training set used to parameterize the semiempirical program, the less reliable the results will be. For example, a program parameterized to predict the UV spectra of aromatic hydrocarbons may not give good predictions for the UV spectra of heterocyclic compounds. NMR spectra are usually calculated with ab initio (Section 5.5.5) or density functional (Chapter 7) methods. UV [Pg.431]

The concepts of IE and EA were discussed in Section 5.5.5. In Table 6.6 the results of some semiempirical calculations are compared with ab initio and experimental [Pg.432]

Wavelength (nm) Relative intensity Wavelength (nm) Relative intensity  [Pg.432]

Dewar and Rzepa found that the MNDO (Section 6.2.5.3) electron affinities of 26 molecules with delocalized HOMOs (mostly radicals and conjugated organic molecules) had an absolute mean error of 0.43 eV for ten molecules with the [Pg.433]




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Affinity spectrum

Electron affinity

Electron affinity, and

Electron energy spectrum

Electronic affinity

Electronic spectra properties

Electrons electron affinity

Electrons ionization and

Electrons ionization energy

Energy electron affinity

Energy electron affinity and

Energy properties

Ionization energies and electron

Ionization energies spectra

Ionization energy

Ionization energy electron affinity

Ionization spectrum

Ionized electron spectrum

Ionizing energy

Miscellaneous properties

Properties UV spectra

Properties spectra

UV energy

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