Pseudorotational dynamics of H 3 + and Li 3

The origin of the pseudoprecession phenomenon is investigated through a computational study of the time evolution of H 3 + and Li 3 + by electron nuclear dynamics theory. In particular, the pseudorotation of both molecules is shown to induce a spatial rotation, which in turn leads to Coriolis coupli...

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Bibliographic Details
Published in:International journal of quantum chemistry 2001-10, Vol.85 (2), p.72-84
Main Author: Hagelberg, F.
Format: Article
Language:English
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Summary:The origin of the pseudoprecession phenomenon is investigated through a computational study of the time evolution of H 3 + and Li 3 + by electron nuclear dynamics theory. In particular, the pseudorotation of both molecules is shown to induce a spatial rotation, which in turn leads to Coriolis coupling of the two orthogonal nuclear shape deformation modes. This effect is rooted in an anisotropy of the molecular ground state potential energy surface that is caused by the interaction between the D 3 h ground state and a twofold degenerate first excited state. Computations are performed for a variety of vibrational energies. In addition, the impact of the anharmonicity of the ground state potential surface on the shape deformation modes and the coupling between them is discussed. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.1056