Ground state LCAO-MO-SCF wavefunctions, using a large contracted Gaussian basis set, have been constructed for NH3 and [formula omitted]. These wavefunctions were determined for four points along the inversion coordinates of the respective molecules, and were then improved by the method of configuration interaction (CI). In these CI calculations, the computed energies of NH3 and [formula omitted] were obtained to within 0.18 hartree of their respective nonrelativistic limits. The inversion barrier, as computed with the CI wavefunctions, was 6.9 kcal/mole for NH3 and 2.8 kcal/mole for [formula omitted].
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry