Theoretical studies of nitrile systems. Calculation of some one electron properties of CN– and HCN

Abstract

Expectation values of the one electron operators related to the electric field gradient, the electric field, the average diamagnetic shielding of the nuclei, dipole moment, second moment tensor and average diamagnetic susceptibility have been calculated from LCAO wave functions for the CN^– anion, at various internuclear separations, and for the HCN molecule at one molecular geometry. A double zeta basis of atomic orbitals is used in all calculations. In the case of HCN two wave functions are considered in which different three-centre integral approximations are used: the resulting one electron properties are in good agreement with one another except for the electric field gradient and second moment tensors.