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- W2092064185 abstract "Rovibrational energy levels are calculated for water using four potential energy surfaces recently determined from spectroscopic data. By using Radau coordinates and a discrete variable representation of the angular coordinate the lowest 172 band origins are converged to 0.1 cm−1 or better. These results are compared to the 62 observed band origins for H216O. Comparisons are also made for the J = 1 and J = 2 term values for the lowest 10 vibrational states. The best potential, due to Jensen (J. Mol. Spectrosc. 133, 438 (1989)), reproduces the observed band origins with a standard deviation of 6.4 cm−1 and 0.10 cm−1 for the term values. This potential shows a small systematic error in that it overestimates many higher band origins. Estimates are given for all the unobserved band origins below 22 000 cm−1." @default.
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- W2092064185 date "1991-12-01" @default.
- W2092064185 modified "2023-09-27" @default.
- W2092064185 title "Band origins for water up to 22 000 cm−1: A comparison of spectroscopically determined potential energy surfaces" @default.
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- W2092064185 doi "https://doi.org/10.1016/0022-2852(91)90251-5" @default.
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