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Elucidation of the structural characteristics of the isovalent species Li[CO] and Li[CS] by ab anitio calculations

✍ Scribed by Apostolos Kalemos; Aristotle Papakondylis; Aristides Mavridis

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 476 KB
Volume: 259
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00738-5

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✦ Synopsis

We have performed ab initio CISD( + corrections) calculations on the valence isoelectronic molecules Li[CO] and Li[CS] using large basis sets. The Li-CO, Li-OC, Li-CS and Li-SC 2H states are bound with respect to Li 2p by 38, 8, 70 and 41 kcal/mol, respectively. With the exception of LiCS 2E+, which presents a shallow minimum of 4 kcal/mol, all the relevant 2,~ + states examined are repulsive. Full potential energy curves are also presented for the most interesting of the states.

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