期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 40, 期 29, 页码 2522-2529出版社
WILEY
DOI: 10.1002/jcc.26026
关键词
aluminum monohydride; potential energy function; spectroscopic constants
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. (c) 2019 Wiley Periodicals, Inc.
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