Discrete variable representations of large-amplitude ro-vibrational states in a generalised coordinate system
- 1 January 1990
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 86 (11) , 1963-1968
- https://doi.org/10.1039/ft9908601963
Abstract
We present a formulation of the triatomic ro-vibrational nuclear motion problem in a set of generalised coordinates using a discrete variable representation (DVR). These coordinates are expressed in terms of two distances and an included angle, and contain many well known coordinate systems. Applications to LiCN, Na3 and H+ 3 which illustrate the power of the method are described. The resulting energy levels and wavefunctions are discussed. Our Na3 fundamental frequencies are found to be in good agreement with experiment.Keywords
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