# On non-negativity of Fukui function indices. II

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The structure of isolated, monomeric M-CH[sub 3] (M=Li, Na) and M-CCH (M=Li, Na, K) has been recently determined by millimeter/submillimeter rotational spectroscopy. These accurate experimental results offer the opportunity for an extensive ab initio study of these molecules in order to assess...

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The radial moments of the electron density, ã€ˆr[sup n]ã€‰, have been calculated for N[sub 2] and H[sub 2]O at the quadratic configuration interaction (with singles and doubles) levels of theory by use of a variety of basis sets. An optimal basis set was chosen from the first set of...

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Electron densities obtained from a ground state path integral approach to density functional theory using a primitive Monte Carlo method display large statistical uncertainties when short wavelength fluctuations of the paths are considered directly. An optimized Thomasâ€“Fermi approximation...