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Accurate Ab Initio Calculations for LiH and its Ions, LiH+and LiH−

✍ Scribed by Florent Xavier Gadéa; Thierry Leininger

Book ID
105885905
Publisher
Springer
Year
2006
Tongue
English
Weight
195 KB
Volume
116
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

Ab initio molecular calculations with ps
Ab initio molecular calculations with pseudopotentials: Higher quality calculations on Li2, LiH, and BeH2
✍ R. Gáspár; R. Gáspár Jr. 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 319 KB

## Abstract New psudopotentials of higher quality have been used in __ab initio__ molecular calculations. Simple molecular systems like Li~2~, LiH, and BeH~2~ have been investigated with varying basis sets. Energy, geometrical parameters, and dipole moments have been determined. The convergence pro