Reference Label | Details |
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note H3+ | ZPE of H3+ is given by Meyer 1986 as 4353.5 cm-1 and compared to exp. fundamentals (also Miller 1987 using the surface of Meyer 1986 reports 4363.501 +- 0.5 cm-1); ortho-H3+ (I=3/2) J=0 G=0 a.k.a. (0,0) is wiped out, as is (2,0), lowest is (1,0) 86.960 cm-1, next (3,3) at 315.349; para-H3+ (I=1/2) (1,1) is lowest at 64.121 cm-1, (2,2) at 169.295, (2,1) at 237.4 cm-1 (see Kreckel 2005, Plasil 2005 for good figures); so that, in the end, p-H3+ is more stable than o-H3+ by 22.839 cm-1= 0.065 kcal/mol; all Eatomiz need to additionally decreased by 64.121 cm-1 or 0.183 kcal/mol. Lindsay 2001 reports even more accurate values from fitting all available spectra: lowest level (para) is (1,1) at 64.1214 +- 0.0056 cm-1, ortho-para separation is 22.8389 +- 0.0056 cm-1. |
Cencek 1998 | W. Cencek, J. Rychlewski, R. Jaquet, and W. Kutzelnigg, J. Chem. Phys. 108, 2831-2836 (1998) Sub-Microhartree Accuracy Potential Energy Surface for H3+ Including Adiabatic and Relativistic Effects. I. Calculation of the Potential Points |
Jaquet 1998 | R. Jaquet, W. Cencek, W. Kutzelnigg, and J. Rychlewski, J. Chem. Phys. 108, 2837-2846 (1998) Sub-Microhartree Accuracy Potential Energy Surface for H3+ Including Adiabatic and Relativistic Effects. II. Rovibrational Analysis for H3+ and D3+ |
Lindsay 2001 | C. M. Lindsay and B. J. McCall, J. Mol. Spectrosc. 210, 60-83 (2001) Comprehensive Evaluation and Compilation of H3+ Spectroscopy |
Rohse 1993 | R. Röhse, W. Klopper, and W. Kutzelnigg, J. Chem. Phys. 99, 8830-8839 (1993) Configuration Interaction Calculations with Terms Linear in the Interelectronic Coordinate for the Ground State of H3+. A Benchmark Study |