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Condensed Fukui function: dependency on atomic charges
Molecular Physics, 1997The condensed Fukui functions have been calculated using the Mulliken population analysis (MPA) and natural population analysis (NPA) schemes for the molecules BH2F, BH2Cl and trans and cis forms of the FC(O)OF and nitrosoethylene molecules and another isomer of nitrosoethylene, oxazete. The changes in the relative reactive sites of these molecules due
S. ARULMOZHIRAJA, P. KOLANDAIVEL
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Electron density, Kohn–Sham frontier orbitals, and Fukui functions
The Journal of Chemical Physics, 1984In this note we shall show that the ground-state electron density \(\rho ({\mathbf r})\) is a functional of the highest occupied orbital in Kohn–Sham (Phys Rev 140:A1133, 1965, [1]) theory, \(\psi _{\mathrm {max}}\). The functionals \(\rho [\psi _{\mathrm {max}}]\) for an \((M+\delta )\)-electron system are resolved into three cases and connected to ...
Weitao Yang, Robert G. Parr, R. Pucci
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The nuclear Fukui function and Berlin’s binding function in density functional theory
The Journal of Chemical Physics, 1996The recently introduced nuclear Fukui function φα is formally identified as a reactivity index of the density functional theory (according to the postulated criterion of |dμ|) and is shown to constitute the conformational contribution to a change in the molecular electronic chemical potential μ, through the relation dμ|N=∫ f(r)dν(r)dr=−∑αφαdRga, with ...
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On the use of fractional charges for computing Fukui functions
Molecular Simulation, 2008Condensed Fukui indices have been computed for a series of organic molecules using fractional charges, as opposed to the conventional approach of performing calculations with the molecular cation and anion. Besides the Fukui function, the eigenvalues, μ, of the highest occupied molecular orbital and lowest unoccupied molecular orbital are also obtained
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