Accurate MRCI study of the low-lying electronic states of the AlS molecule
Sign Up to like & getrecommendations! 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
Preserving the spin transition properties of iron-triazole coordination polymers within silica-based nanocomposites
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Materials Chemistry C"
DOI: 10.1039/c7tc04194b
Abstract: One dimensional iron(II) coordination polymers formed from 1,2,4-triazole bridging ligands are a unique class of spin-crossover materials (SCO). The integration of those coordination polymers into devices for practical applications remains a major challenge. Using a… read more here.
Keywords: preserving spin; coordination; spin transition; transition properties ... See more keywords
Atomic structure and transition properties of H-like Al in hot and dense plasmas*
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DOI: 10.1088/1674-1056/26/1/013101
Abstract: The atomic structure and transition properties of H-like Al embedded in hot and dense plasmas are investigated using modified GRASP2K code. The plasma screening effect on the nucleus is described using the self-consistent field ion… read more here.
Keywords: transition; atomic structure; transition properties; hot dense ... See more keywords
Theoretical study on the transition properties of AlF
Sign Up to like & getrecommendations! Published in 2022 at "Chinese Physics B"
DOI: 10.1088/1674-1056/ac3648
Abstract: Potential energy curves of the X1Σ+ and A1Π states of the AlF molecule are studied through the combination of the multi-reference configuration interaction (MRCI) approach and Davidson corrections (MRCI+Q). The AWCV5Z basis set is employed… read more here.
Keywords: theoretical study; study; transition properties; study transition ... See more keywords