A GROUP ORBITAL STUDY OF LITHIUM HYDRIDE

Autor:	M.P. Barnett, B.T. Sutcliffe, I.G. Csizmadia
Rok vydání:	1964
Předmět:	Organic Chemistry General Chemistry Configuration interaction Catalysis chemistry.chemical_compound chemistry Lithium hydride Non-bonding orbital Excited state Molecular orbital Electron configuration Atomic physics Ground state Stationary state
Zdroj:	Canadian Journal of Chemistry. 42:1645-1663
ISSN:	1480-3291 0008-4042
Popis:	A quantum mechanical treatment of lithium hydride in the group orbital approximation is presented. Some excited states and an improved ground state are obtained by means of configuration interaction within a single group.The total energy obtained for the ground state at several interatomic distances (R = 2.0–8.0 a.u.) omitting and including configuration interaction and for the first excited singlet state compare very well with the values reported by Karo in a comparable simple molecular orbital calculation.The chemical significance of the group orbital method is discussed. The results of the present calculations are related to some chemical reaction mechanisms and to some spectroscopic phenomena.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6584f8197d0e35c2603ada2b3da8d00f https://doi.org/10.1139/v64-248 Zobrazit plný text záznamu