Abstract
It is shown that excited configurations in configuration expansions of the ground state wave functions of Sr2 and Ba2 molecules have relatively large coefficients and are very important for correct descriptions of their potential curves. Therefore, post Hartree-Fock methods of multi-reference type are more suitable for ab initio calculations of such molecules. The present MRCI calculations of Ba2 molecule give a new estimation of dissociation energy equal to 1090 ± 30 cm−1.
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Mitin, A.V. Performance of multi-reference CI method in calculations of weakly bonded Sr2 and Ba2 molecules. Russ. J. Phys. Chem. 83, 1160–1164 (2009). https://doi.org/10.1134/S003602440907019X
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DOI: https://doi.org/10.1134/S003602440907019X