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Mataga-Nishimoto formula

The off-diagonal coulomb integrals ia,b are commonly approximated either by the Mataga-Nishimoto formula ... [Pg.615]

The Coulomb repulsion integrals are evaluated using the Mataga-Nishimoto formula The resonance integral is assumed to be of exponential form p=Be , the value of exponent a being taken as 1.7 A... [Pg.24]

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]

Marcus inverted region, 284. 286 Marcus theory. 284-86 Markovnikov and anti-Markovnikov, 468 Mataga-Nishimoto formula, 53, 55 MCD spectrum, acenaphthylene, 157-58, 169... [Pg.277]

An advantage of the Combination Rules is, that one is not restricted to only one definition for the calculation of the hardness kernels. Other, more refined approximations can be used (e.g. the Mataga-Nishimoto [34] formula or the formulas by Pariser and Ohno) which may enhance the accuracy. This is not the case in EEM, at least when we want to retain its internal consistency. For larger systems, EEM has the advantage that it enables the direct calculation of global and local properties while the Combination Rules have to be applied recursively. Also EEM is directly applicable to the solid state. [Pg.203]

See other pages where Mataga-Nishimoto formula is mentioned: [Pg.613]    [Pg.700]    [Pg.612]    [Pg.55]    [Pg.320]    [Pg.473]    [Pg.55]    [Pg.613]    [Pg.700]    [Pg.612]    [Pg.55]    [Pg.320]    [Pg.473]    [Pg.55]    [Pg.382]    [Pg.21]    [Pg.33]    [Pg.721]    [Pg.130]    [Pg.13]    [Pg.382]    [Pg.454]    [Pg.460]    [Pg.130]   
See also in sourсe #XX -- [ Pg.612 ]

See also in sourсe #XX -- [ Pg.3 , Pg.55 ]

See also in sourсe #XX -- [ Pg.53 , Pg.55 ]



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