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Koopmans coordinations

Exchange identities utilizing the principle of adiabatic connection and coordinate scaling and a generalized Koopmans theorem were derived and the excited-state effective potential was constructed [65]. The differential virial theorem was also derived for a single excited state [66]. [Pg.125]

Let us choose a Cartesian coordinate system with the origin on the platinum atom and the four ligands at equal distances on the x and y axes. In the Koopmans... [Pg.467]

Fig. 3. Potential energies of the X E,A E and B B2 states of the allene cation as a function of the normal coordinates Qe (asymmetric stretch, upper panel) and <54 (torsion, lower panel), calculated in Koopmans approximation. Fig. 3. Potential energies of the X E,A E and B B2 states of the allene cation as a function of the normal coordinates Qe (asymmetric stretch, upper panel) and <54 (torsion, lower panel), calculated in Koopmans approximation.
Turning to the present case-study, in order to coordinate the reactivity of the 12 compounds (mononuclear and polynuclear) chosen here (Table 4.2) with their structural and energetic indices the simple Hiickel method and the DFT calculations were performed for the chemical hardness frozen core approximation of Eq. (3.347) (Koopmans, 1934), in absence of the averaging charge factor (3. 344), in terms of lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital HOMO)... [Pg.449]


See other pages where Koopmans coordinations is mentioned: [Pg.393]    [Pg.256]    [Pg.118]    [Pg.119]    [Pg.159]    [Pg.162]    [Pg.36]    [Pg.68]    [Pg.192]    [Pg.179]    [Pg.65]    [Pg.545]    [Pg.49]    [Pg.545]    [Pg.700]    [Pg.1]   


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Koopmans

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