Concepedia

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

The Journal of Chemical Physics · 1998 · 99 citations · 24 references

DOI

Concepts

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.

References

24

<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 isotopomers

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A general treatment of vibration‐rotation coordinates for triatomic molecules

Brian T. Sutcliffe, Jonathan Tennyson · International Journal of Quantum Chemistry · 1991 · 242 citations

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Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects. I. Calculation of the potential points

Wojciech Cencek, Jacek Rychlewski, Ralph Jaquet et al. · The Journal of Chemical Physics · 1998 · 179 citations

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The breakdown of the Born-Oppenheimer approximation: the effective vibration-rotation hamiltonian for a diatomic molecule

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Potential energy surface of the H+3 ground state in the neighborhood of the minimum with microhartree accuracy and vibrational frequencies derived from it

Robert Röhse, Werner Kutzelnigg, Ralph Jaquet et al. · The Journal of Chemical Physics · 1994 · 122 citations

, , +17