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

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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.
Original languageEnglish
Pages (from-to)1-9
Number of pages9
JournalTheoretical Chemistry Accounts
Volume136
Publication statusPublished - 2017

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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