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Ab Initio Ground‐State Potential Energy Function and Vibration‐Rotation Energy Levels of Aluminum Monohydride
Author(s) -
Koput Jacek
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26026
Subject(s) - ab initio , potential energy , isotopologue , chemistry , atomic physics , ground state , multireference configuration interaction , valence (chemistry) , adiabatic process , electronic correlation , ab initio quantum chemistry methods , physics , configuration interaction , electron , quantum mechanics , excited state , molecule , organic chemistry
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.