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Ab initio molecular calculations with pseudopotentials: calculations of double-zeta quality on BeH2, BH3, CH4, and C2H6

✍ Scribed by R. Gáspár; R. Gáspáar Jr.


Publisher
John Wiley and Sons
Year
1979
Tongue
English
Weight
428 KB
Volume
15
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES


Ab initio molecular calculations with ps
✍ 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

Ab initio molecular fragment calculation
✍ R. Gáspár Jr.; R. Gáspár 📂 Article 📅 1979 🏛 John Wiley and Sons 🌐 English ⚖ 599 KB

## Abstract Pseudopotential theory is introduced into the __ab initio__ FSGO molecular fragment method. A theoretical background for the pseudopotential fragment description and a method for large molecule formation is presented. Core‐valence electron separation is achieved at both levels of the ca

Ab initio molecular calculations with ps
✍ R. Gáspár Jr.; R. Gáspár 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 266 KB

## Abstract Calculations with pseudopotentials of double‐zeta quality have been performed on ethylene, acetylene, and water molecules. A description of the carbon–carbon double and triple bonds is presented in the framework of the pseudo‐FSGO method. A possible model of the oxygen lone pairs has be