Ab Initio Ground-State Potential Energy Function and Vibration-Rotation Energy Levels of Aluminum Monohydride |
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Authors: | Jacek Koput |
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Affiliation: | Department of Chemistry, Adam Mickiewicz University, 61–614 Poznań, Poland |
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Abstract: | 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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Keywords: | aluminum monohydride potential energy function spectroscopic constants |
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