Regularities in calculated dipole moment derivatives of first row diatomic hydrides

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Abstract
Calculated dipole moment derivatives from CNDO/2 wavefunctions for the first row diatomic hydride (XH) molecules are compared with the derivatives calculated by Cade and Huo from a near Hartree‐Fock calculation. In making this comparison, a remarkably simple straight‐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 between q1 (the equilibrium charge on each atom in XH) and Zx. Finally, the results from the CNDO/2 and Hartree‐Fock calculations of ∂p/∂R are compared with the values from INDO and CNDO/2D calculations.
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