Symmetry-equivalent d -orbitals in MO calculations: the ammonia molecule

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Abstract
Gaussian representations of symmetry-equivalent d-orbitals, which lead to an important reduction of basis size, are extended to molecular calculations, using NH3 as a critical test. An analysis of these functions in terms of spherical harmonics is carried out. Calculations of molecular properties show the advantage of using the d-functions instead of other polarization functions. The inversion barrier is in excellent agreement with experiment, in spite of the small basis set used.