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.
|Numero di pagine||9|
|Rivista||Theoretical Chemistry Accounts|
|Stato di pubblicazione||Published - 2017|
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry