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EnglishThe 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.
Ferrante, F., Prestianni, A., & Armata, N. (2017). The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, AlH+ and AlH -. THEORETICAL CHEMISTRY ACCOUNTS, 136(1), 1-9.
| Data di pubblicazione: | 2017 |
| Titolo: | The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, AlH+ and AlH - |
| Autori: | |
| Citazione: | Ferrante, F., Prestianni, A., & Armata, N. (2017). The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, AlH+ and AlH -. THEORETICAL CHEMISTRY ACCOUNTS, 136(1), 1-9. |
| Rivista: | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1007/s00214-016-2026-2 |
| 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. |
| URL: | http://link.springer-ny.com/link/service/journals/00214/index.htm |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
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http://hdl.handle.net/10447/219806
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