The ab initio ground-state potential energy function of beryllium monohydride, BeH |
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Authors: | Koput Jacek |
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Institution: | Department of Chemistry, Adam Mickiewicz University, Poznan?, Poland. koput@amu.edu.pl |
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Abstract: | The accurate ground-state potential energy function of beryllium monohydride, BeH, has been determined from large-scale ab initio calculations using the multi-reference averaged coupled-pair functional (MR-ACPF) method in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. The effects of electron correlation beyond the MR-ACPF level of approximation were taken into account. The scalar relativistic and adiabatic (the diagonal correction) effects, as well as some of the nonadiabatic effects, were also discussed. The vibration-rotation energy levels of three isotopologues, BeH, BeD, and BeT, were predicted to sub-cm(-1) accuracy. |
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