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Theoretical study of the Li(2s12S) + H2 ⇌ LiH2 reaction

✍ Scribed by J. García-Prieto; W.L. Feng; O. Novaro

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 619 KB
Volume: 119
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)80046-4

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✦ Synopsis

A SCF CI smdy of LtH2 mcludmg up IO SO0 determinants is reported. We find no evidence for the stabilization of such a molecule. confirming prex~ous throrcrical results and casung doubr on proposed rxprrrmenral evidence for its mistcnce. Net charge trnnsfcr rrom the hydrogens to Li IS evident along the whole Li(?s"S)+ Hz = LIH, reaction pathway in C2, symmetw. The insertion and absuaclion mechanisms for the formation of LIH + H products from Li + Hz are compared

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