Regularities in calculated dipole moment derivatives of first row diatomic hydrides

摘要

Calculated dipole moment derivatives from CNDOsol;2 wavefunctions for the first row diatomic hydride (XH) molecules are compared with the derivatives calculated by Cade and Huo from a near Hartreehyphen;Fock calculation. In making this comparison, a remarkably simple straighthyphen;line relationship is found to exist between these dipole moment derivatives and the atomic members (Zx) of the X atoms. In the CNDO framework, this linear relationship is due to a nearly linear relationship betweenq1(the equilibrium charge on each atom in XH) andZx. Finally, the results from the CNDOsol;2 and Hartreehyphen;Fock calculations of part;psol;part;Rare compared with the values from INDO and CNDOsol;2D calculations.