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Table 2

Energies (in cm−1) of the lowest vibrational levels of H2O, obtained using the PES of Mizus et al. (2018) and compared with experimental data by Sironneau & Hodges (2015).

(v) This work Experiment Relative deviation (%) |〈υ1, υ2, υ3|ψv〉|2
(000) 0 0 –
(010) 1582.10168 1594.74630 0.793 0.98
(020) 3124.30866 3151.62980 0.867 0.95
(100) 3656.74387 3657.05330 0.008 0.83
(001) 3742.81129 3755.92850 0.349 0.89
(030) 4638.22102 4666.79050 0.612 0.87
(110) 5223.03594 5234.97560 0.228 0.83
(011) 5281.11188 5331.26730 0.941 0.90
(040) 6015.09876 6134.01500 1.939 0.74
(120) 6744.55807 6775.09350 0.451 0.79
(021) 6781.28699 6871.52020 1.313 0.89
(200) 7195.49493 7201.53990 0.084 0.47
(101) 7239.01239 7249.81690 0.149 0.57

Notes. Assignment (v) of the low-lying vibrational levels are given according to the largest square of projection |〈υ1, υ2, υ3|ψv〉|2 of the wave function ψv, obtained numerically, on analytical normal-mode states |υ1, υ2, υ3〉.

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