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

Sixty-nine points of the Born–Oppenheimer (BO) potential energy surface (PES) for the ground state of H3+ have been computed using explicitly correlated Gaussian wave functions with optimized nonlinear parameters. The calculated points have an absolute error of about 0.02 cm−1 (0.1 microhartree), i....

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Bibliographic Details
Published in:The Journal of chemical physics 1998-02, Vol.108 (7), p.2831-2836
Main Authors: Cencek, Wojciech, Rychlewski, Jacek, Jaquet, Ralph, Kutzelnigg, Werner
Format: Article
Language:English
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Summary:Sixty-nine points of the Born–Oppenheimer (BO) potential energy surface (PES) for the ground state of H3+ have been computed using explicitly correlated Gaussian wave functions with optimized nonlinear parameters. The calculated points have an absolute error of about 0.02 cm−1 (0.1 microhartree), i.e., they are by at least one order of magnitude more accurate than ever reported. Similarly accurate adiabatic and relativistic corrections have also been evaluated by means of the Born–Handy formula and by direct perturbation theory (DPT), respectively.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.475702