A THEORETICAL STUDY OF THE POLARIZATION OF THE $CN^{-}$ MOLECULE ION USING A POINT CHARGE PERTURBATION MODEL
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Date
1966
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Ohio State University
Abstract
A systematic study of the behavior of the $CN^{-}$ molecule ion under the influence of an electrostatic field arising from a perturbing point charge is presented. Self-consistent-field Molecular-orbital (SCF-MO) wave functions are computed for the $CN^{-}$ molecule ion for a variety of point charge perturbations. The polarization of the $CN^{-}$ ion is examined by utilization of the density difference functions, $\delta_{p}(R) = \rho_{1}(R) - \rho_{2}(R)$, where $\rho_{1}(R)$ and $\rho_{2}(R)$ represent the molecular electronic charge densities of the perturbed and unperturbed $CN^{-}$ ion, respectively. Contour diagrams of the unperturbed and perturbed ion charge densities are analyzed. The SCF energies obtained for $CN^{-}$ in the presence of a point charge are used to obtain potential energy curves and potential energy surfaces, from which a stretching force constant for HCN is estimated. It appears that this technique provides a useful means of examining the bonding of the CN fragment in differing chemical environments.
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Author Institution: General Atomic Division, General Dynamics Corporation; Department of Chemistry, Purdue University