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Molecular fragment transfer in ab initio calculations

✍ Scribed by L. Pedersen; G.L. Carlson

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
56 KB
Volume
1
Category
Article
ISSN
0097-8485

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📜 SIMILAR VOLUMES

Ab initio molecular fragment calculation
Ab initio molecular fragment calculations with pseudopotentials
✍ R. Gáspár Jr.; R. Gáspár 📂 Article 📅 1979 🏛 John Wiley and Sons 🌐 English ⚖ 388 KB

## Abstract Pseudopotential theory is introduced into the __ab initio__ FSGO molecular fragment method. Pseudopotential molecular fragments using pseudopotentials of double‐zeta quality are characterized, and a method of their assembly into larger molecules is presented. Core–valence electron separ

Ab initio molecular fragment calculation
Ab initio molecular fragment calculations with pseudopotentials: Hydrocarbon calculations of double-zeta quality
✍ 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 fragment calculation
Ab initio molecular fragment calculations with pseudopotentials. Some fragments containing nitrogen and oxygen
✍ R. Gáspár Jr.; R. Gáspár 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 145 KB

## Abstract Parameters for the OH (__sp__^2^) and NH~3~ (planar, __sp__^2^) pseudopotential–FSGO molecular fragments have been established in this paper. Calculations for the molecules of formic acid, formaldehyde, and formamide show good agreement with experiment.