Ab Initio Ground-State Potential Energy Function and Vibration-Rotation Energy Levels of Aluminum Monohydride
© 2019 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 40(2019), 29 vom: 05. Nov., Seite 2522-2529 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2019
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article aluminum monohydride potential energy function spectroscopic constants |
| Zusammenfassung: | © 2019 Wiley Periodicals, Inc. The accurate ground-state potential energy function of aluminum monohydride (AlH) has been determined from ab initio calculations using the multireference averaged coupled-pair functional (MR-ACPF) method in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. The vibration-rotation energy levels of the two isotopologues, AlH and AlD, were predicted to near the "spectroscopic" accuracy. The importance of electron correlation beyond the MR-ACPF level of approximation, the scalar relativistic, spin-orbit, adiabatic, and nonadiabatic effects was discussed. © 2019 Wiley Periodicals, Inc |
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| Beschreibung: | Date Revised 04.03.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26026 |