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February 15, 1998The Journal of Chemical Physics

Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects. II. Rovibrational analysis for H3+ and D3+

Ralph Jaquet Wojciech Cencek Werner Kutzelnigg Jacek Rychlewski

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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.

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Jaquet et al. (1998) studied this question.

synapsesocial.com/papers/6a8444ce20d7d47bbaf792bc https://doi.org/10.1063/1.475703

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Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

1Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects. I. Calculation of the potential pointsOriginal Research · 1998 · 177 citations
2<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculation of near-equilibrium potential and multipole moment surfaces and vibrational frequencies of H+3 and its isotopomersOriginal Research · 1986 · 311 citations
3Potential energy surface of the H+3 ground state in the neighborhood of the minimum with microhartree accuracy and vibrational frequencies derived from itOriginal Research · 1994 · 122 citations
4On the rovibrational levels of the H 3 + and H 2 D + moleculesOriginal Research · 1984 · 109 citations
5Rovibrational energy levels and transitions for H3 + computed from a new highly accurate potential energy surfaceOriginal Research · 1995 · 20 citations

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