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- W2040871259 abstract "Abstract A novel method for accurate calculation of highly excited large amplitude motion vibrational states of triatomic molecules is presented, which employs three sets of Jacobi coordinates. The method is particularly well suited for D 3h floppy systems, since it allows easy construction of basis sets which reflect the full S 3 permutational symmetry of the three identical nuclei. This reduces the computational effort and leads to unambiguous symmetry assignment of the calculated levels. The application to H + 3 has produced converged vibrational ( J =0) levels up to ≈30000 cm −1 above the potential minimum; their energies are in excellent agreement with, or lower than, those from previous calculations." @default.
- W2040871259 created "2016-06-24" @default.
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- W2040871259 date "1991-10-01" @default.
- W2040871259 modified "2023-10-18" @default.
- W2040871259 title "A new D3h symmetry-adapted method for highly excited vibrational levels of floppy triatomics: the H+3 molecule" @default.
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- W2040871259 doi "https://doi.org/10.1016/0009-2614(91)80027-u" @default.
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