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Poster communications

On the inversion of the ammonia molecule

Abstract : The 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.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00840017
Contributor : Mirjana Mladenovic <>
Submitted on : Monday, July 1, 2013 - 1:39:27 PM
Last modification on : Thursday, March 19, 2020 - 11:52:03 AM

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  • HAL Id : hal-00840017, version 1

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M. Mladenovic. On the inversion of the ammonia molecule. Latsis-Symposium 2008, Sep 2008, Zuerich, Switzerland. pp.1, 2008. ⟨hal-00840017⟩

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