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Mataga-Nishimoto potential

The electron-electron interactions are usually treated using the semiempiri-cal Ohno or Mataga-Nishimoto potentials. These expressions are interpolations between a Coulomb potential, e /Aneorij, at large separations and U for the interaction between two electrons in the same orbital (rjj = 0). For bond-lengths in A and energies in eV the Ohno potential is... [Pg.21]

The valence state ionization potential —the resonance integrals and the one-center electron repulsion integrals can be considered as basic parameters of the semiempirical method and can be adjusted to give optimal agreement. The core charges Z, indicate the number of 71 electrons the center M contributes to the n system, and the two-center electron repulsion integrals are obtained from an empirical relationship such as the Mataga-Nishimoto formula ... [Pg.5]

The half-wave potential of 1,2,4-triazine has been measured by cyclic voltametric reduction and the observed value (-1.057 V) compared with calculated values of 0.92 V (CNDO), 0.66 V (Nishimoto-Mataga) and 2.37 V (Pariser-Parr).77... [Pg.586]

See other pages where Mataga-Nishimoto potential is mentioned: [Pg.58]    [Pg.90]    [Pg.21]    [Pg.60]    [Pg.5]    [Pg.58]    [Pg.90]    [Pg.21]    [Pg.60]    [Pg.5]    [Pg.382]    [Pg.137]    [Pg.638]    [Pg.711]    [Pg.130]    [Pg.13]    [Pg.382]    [Pg.484]   
See also in sourсe #XX -- [ Pg.90 ]

See also in sourсe #XX -- [ Pg.21 ]



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