Ab Initio Ground-State Potential Energy Function and Vibration-Rotation Energy Levels of Aluminum Monohydride.

Author(s) Koput, J.
Journal J Comput Chem
Date Published 2019 Jul 13

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.

DOI 10.1002/jcc.26026
ISSN 1096-987X
Citation J Comput Chem. 2019.

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