Abstract
SCF wavefunctions have been calculated for the NH3 molecule in a number of geometrical configurations, using a basis set of Gaussian s- and p-type functions. The equilibrium geometry was RNH° = 0.996 Å and αHNH° = 114.6 deg, the total energy was − 56.18517 hartree and the inversion barrier was 0.00127 hartree. Energies for configurations without C3υ symmetry were fitted to an assumed potential function which included all second- and third-degree terms, and the vibrational force constants were determined. The addition of d-type functions to the basis set gave much better results for the equilibrium geometry and inversion barrier. With this basis set, the equilibrium geometry was RNH° = 1.102 Å and αHNH° = 106.2 deg, the total energy was − 56.19821 and the inversion barrier was 0.0118 hartree.
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