ELECTRONIC CHARGE DISTRIBUTION AND BONDING IN THE $N_{2}$ MOLECULE
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Date
1963
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Ohio State University
Abstract
“Three successively improved MO wave functions for $N_{2}$ are compared. In addition to the usual physical propertied and the Mulliken population analysis, contour diagrams of the molecular Orbital wave functions, total charges density and the function $\delta_{\rho} (R) = \rho_{M} (R) - \rho_{A} (R)$ are considered. $\rho_{M}(R)$ is the molecular charge density and $\rho_{A}(R)$ is the density of the constituent atoms, superimposed at the molecular internuclear distance. The study of $\delta_{\rho} (R)$ has been suggested by Roux and $Daudel^{1}$ and $Ruedenberg.^{2}$ While the improvement in the wave functions causes severe difficulties with the population analysis result, there is a sizeable change in some features in $\delta_{\rho} (R)$ toward a (perhaps) more satisfactory picture of the bond charge density. By changing the ``valence state’’ of the constituent atoms, $\rho_{A} (R)$ changes also. An optimum $2s-2p\sigma$ hybridization may be found which minimizes$|\delta_{\rho} (R)|$.$^{2}$ Some comparisons are made with other similar diatomic molecules.”
Description
$^{1}$Roux, M. and R. Daudel, Compt. Rend., 240. 90 (1995) $^{2}$Ruedenberg. K., Revs. Modern Phys., 34, 326 (1962).
Author Institution: Department of Chemistry, Purdue University
Author Institution: Department of Chemistry, Purdue University