Barriers to linearity in triatomic molecules. II. Comparison of curvilinear and rectilinear models and determination of the barriers in some electronic states of hydrogen sulfide, water, and sulfur dioxide
- 1 February 1973
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 58 (3) , 827-833
- https://doi.org/10.1063/1.1679333
Abstract
The results of the first paper (I) in this series are applied here to ground state hydrogen sulfide, to ground state and excited state water, and to three excited states of sulfur dioxide. For the first three molecular species the bending potential is shown as deduced by both models developed in I and it becomes more apparent how the two models differ. In all cases the curvilinear model demonstrates a potential more nearly invariant to isotopic substitution than does the rectilinear model. For the three excited states of sulfur dioxide, plots are shown only for the potential deduced from the curvilinear model. Finally the computational aspects are described whereby vibration-rotation eigenvalues are found from the truncated infinite determinants developed in I.Keywords
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