Search results for "Roto-vibrational spectroscopy"

The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, AlH+ and AlH -

2017

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.