Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects. II. Rovibrational analysis for H3+ and D3+
- 15 February 1998
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 108 (7) , 2837-2846
- https://doi.org/10.1063/1.475703
Abstract
The 69 potential energy points of H3+ computed by Cencek et al. [J. Chem. Phys., 108, 2831 (1998), preceding paper] have been fitted to an analytical potential energy surface (PES). Rovibrational frequencies have been derived for the symmetric H3+ and D3+ isotopomers. A comparison with experiment shows residual discrepancies of a few tenths of cm−1 which can be ascribed mainly to nonadiabatic effects.Keywords
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