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- W2949678042 abstract "The electronic structure of ScLi has been studied by MCSCF and CI techniques. The states that correlate with the 4s/sup 2/3d configuration of Sc (/sup 1/,/sup 3/..sigma../sup +/, /sup 1/,/sup 3/II, /sup 1/,/sup 3/..delta..) are weakly bound (<6 kcal/mol) and lie within a few kcal/mol of one another precluding a meaningful assignment (based on these calculations) of the ground state. Those states that correlate with the /sup 4/F state of the 4s3d/sup 2/ configuration (/sup 1/,/sup 3/..sigma../sup -/, /sup 1/,/sup 3/II, /sup 1/,/sup 3/..delta.., /sup 1/,/sup 3/phi) are more strongly bound, /sup 3/..sigma../sup -/ having a calculated D/sub e/ of 34 kcal/mol realtive to the calculated /sup 4/F asymptote. If we reference the calculated D/sub e/ for /sup 3/..sigma../sup -/ to the experimental /sup 4/F-/sup 2/D separation of 33 kcal/mol, we see that, although this state correlates with the /sup 4/F, it is bound by 1 kcal/mol relative to the /sup 2/D asymptote. The differences between ScLi and ScH and the similarities to Sc/sub 2/ are noted." @default.
- W2949678042 created "2019-06-27" @default.
- W2949678042 creator A5077354153 @default.
- W2949678042 date "1983-07-26" @default.
- W2949678042 modified "2023-09-24" @default.
- W2949678042 title "ChemInform Abstract: ELECTRONIC STRUCTURE OF SCANDIUM LITHIDE" @default.
- W2949678042 cites W2074807934 @default.
- W2949678042 doi "https://doi.org/10.1002/chin.198330003" @default.
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