6533b7ddfe1ef96bd1274e2e
RESEARCH PRODUCT
The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, AlH+ and AlH -
Francesco FerranteAntonio PrestianniNerina Armatasubject
Physical and Theoretical ChemistryAluminum hydrideAstrochemistryRoto-vibrational spectroscopydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-01-01 |