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- W2042689504 abstract "Through an analysis of the experimental isotropic superhyperfine constant ${A}_{s}$ of ${mathrm{Cu}}^{0}$ and ${mathrm{Ag}}^{0}$ in several alkali halides, it is clearly demonstrated that significant outward ligand relaxations are involved in these cases. This analysis requiring accurate values of the overlap integral ${S}_{s}$ allows one to estimate the true value of the impurity-ligand distance $R$. Such estimations point out that, for a given alkali chloride lattice, the ${mathrm{Ag}}^{0}$-${mathrm{Cl}}^{ensuremath{-}}$ distance is about 0.10 AA{} larger than the ${mathrm{Cu}}^{0}$-${mathrm{Cl}}^{ensuremath{-}}$ distance which is consistent with the higher size of ${mathrm{Ag}}^{0}$. The present work proves reasonably that, though $frac{(Rensuremath{-}{R}_{0})}{{R}_{0}}$ (${R}_{0}$ corresponding to the host lattice) can be up to 27%, the values of $R$ follow those of ${R}_{0}$ through the series of alkali chlorides for both ${mathrm{Cu}}^{0}$ and ${mathrm{Ag}}^{0}$. This is also consistent with the reported analysis of the ${(mathrm{A}mathrm{g}{mathrm{Cl}}_{5}mathrm{B}mathrm{r})}^{6ensuremath{-}}$ complex in KCl. Finally, the present work supports the idea that the ratio of the covalent contribution $ensuremath{gamma}pensuremath{sigma}$ to the ligand $pensuremath{sigma}$ admixture and the corresponding overlap contribution ${S}_{pensuremath{sigma}}$ decreases when $R$ decreases in the ${(mathrm{A}mathrm{g}{mathrm{Cl}}_{6})}^{6ensuremath{-}}$ complex." @default.
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- W2042689504 date "1982-08-15" @default.
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- W2042689504 title "Ligand relaxation in copper- and silver-atom-doped alkali halides" @default.
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- W2042689504 doi "https://doi.org/10.1103/physrevb.26.2271" @default.
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