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FRANCESCO FERRANTE

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

  • Authors: Ferrante, F.; Prestianni, A.; Armata, N.
  • Publication year: 2017
  • Type: Articolo in rivista (Articolo in rivista)
  • Key words: Aluminum hydrides; Astrochemistry; Roto-vibrational spectroscopy; Physical and Theoretical Chemistry
  • OA Link: http://hdl.handle.net/10447/219806

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.