One-Center Basis Set SCF MO's. II. NH3, NH4+, PH3, PH4+

Abstract

One‐center‐expanded SCF MOwavefunctions are reported for the ground states of NH3 and PH3 in their planar and in their calculated equilibrium configurations and of NH4 + and PH4 + in their calculated equilibrium configurations. The calculated molecular energies and the geometrical parameters of the determined equilibrium configurations agree well with the experimental values. Good agreement is also obtained for the electric dipole moment and the proton affinity of NH3 while the calculated value of the height of the potential barrier for inversion appears to be too small. For PH3 a good value for the height of the potential barrier is obtained while the calculated electric dipole moment is too large. The calculated proton affinity of PH3 seems to be reasonable. A critical examination of the wavefunctions gives an account of the quality of the several results obtained.