Articles with "als molecule" as a keyword



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Accurate MRCI study of the low-lying electronic states of the AlS molecule

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Published in 2021 at "Computational and Theoretical Chemistry"

DOI: 10.1016/j.comptc.2020.113097

Abstract: Abstract In this paper, ab initio potential energy curves of the first two lowest dissociation channels of AlS have been calculated by using the complete active space self-consistent field (CASSCF) and the internally contracted multireference… read more here.

Keywords: als molecule; states als; mrci study; transition properties ... See more keywords