✦ LIBER ✦

Comparison of valence-only model potential and all-electron ab initio LCAO SCF MO studies of Li2 and LiH

✍ Scribed by Maurice E. Schwartz

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 171 KB
Volume: 21
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)80143-5

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✦ Synopsis

A previously developed gaussian-byed model potential theory for a single valence electron outside a core has been extended to the simple two-valence electron systems Lip and LiH within the LCAO SCF MO formulation, using an extended valence basis set. Comparisons of the results with corresponding ab initio calculations show excellent agreement OT the total valence energy and the orbital energy in both systems, and for the dipole mcment in LiH.

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An ab-initio LCAO MO SCF study of the el

An ab-initio LCAO MO SCF study of the electronic structure and molecular properties of SF2

✍ Colin Thomson 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 314 KB

Ab-initio calculations using three large gaussian basis sets arc reported for the unstable molecule SF2. The cffcct on tbc energy and computed geometry of polarhation functions and their expcrnents is examined, and a variety of one4cciron propertics computed.