On the inversion of the ammonia molecule

PosterThe inversion of the ammonia molecule is studied with the help of the common spherical polar parametrization. It is shown that the dihedral (torsion) angle may provide a simple description of the inversion motion. This feature is demonstrated by performing a full dimensional vibrational calculation, employing discrete variable representations of the radial and angular coordinates together with a contraction scheme resulting from several diagonalization/truncation steps. The potential energy surfaces by Martin et al. [1] and by Yurchenko et al. [2] are employed. [1] J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Chem. Phys. 1992, 97,8361. [2] S. N. Yurchenko, J. G. Zheng, H. Lin, P. Jensen, and W. Thiel, J. Chem.Phys. 2005, 123, 134308