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Natural resonance theory weighting

The natural resonance theory (NRT) method53 offers a convenient ab initio means to calculate such resonance weights from the D(true) density matrix for a [Pg.32]

Natural resonance theory (NRT) is an optimal ab initio realization of the resonance weighting concepts expressed in Equation 7.10 and Equation 7.11. The necessary and sufficient condition that Equation 7.10 be satisfied for all possible density-related (one-electron) properties p is that the first-order reduced density operator be expressible as such a weighted average of localized density operators t... [Pg.407]

The NRT resonance weights, bond orders, and valencies are generally comparable to those of the older Pauling-Wheland theory (particularly for species of low ionicity) and can be used to rationalize chemical phenomena in a similar fashion. Pauling s classic, The Nature of the Chemical Bond, brilliantly illustrates such reasoning. [Pg.35]

See other pages where Natural resonance theory weighting is mentioned: [Pg.177]    [Pg.312]    [Pg.327]    [Pg.397]    [Pg.71]    [Pg.1792]    [Pg.1792]    [Pg.3152]    [Pg.124]    [Pg.156]    [Pg.139]    [Pg.402]    [Pg.280]    [Pg.1804]    [Pg.123]   
See also in sourсe #XX -- [ Pg.9 , Pg.44 , Pg.58 , Pg.102 , Pg.105 , Pg.124 , Pg.134 , Pg.189 , Pg.190 , Pg.191 , Pg.192 , Pg.205 , Pg.232 , Pg.248 , Pg.249 , Pg.250 ]



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