The spectroscopic constants of AlH, AlH + and AlH -, as well as their counterparts with H/D isotopic substitution, were obtained at the frozen core Full-CI/CBS limit and corrected for the core-correlation, relativistic and diagonal Born–Oppenheimer contributions, calculated by means of different high-level computational methods. On the basis of the obtained values, some accepted experimental result for these astrochemically relevant species is questioned.
Ferrante, F., Prestianni, A., Armata, N. (2017). The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, AlH+ and AlH -. THEORETICAL CHEMISTRY ACCOUNTS, 136(1), 1-9 [10.1007/s00214-016-2026-2].
The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, AlH+ and AlH -
FERRANTE, Francesco;PRESTIANNI, Antonio;ARMATA, Nerina
2017-01-01
Abstract
The spectroscopic constants of AlH, AlH + and AlH -, as well as their counterparts with H/D isotopic substitution, were obtained at the frozen core Full-CI/CBS limit and corrected for the core-correlation, relativistic and diagonal Born–Oppenheimer contributions, calculated by means of different high-level computational methods. On the basis of the obtained values, some accepted experimental result for these astrochemically relevant species is questioned.
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