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Ab initio molecular fragment calculations with pseudopotentials: Hydrocarbon calculations of double-zeta quality

✍ Scribed by R. Gáspár Jr.; R. Gáspár

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

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✦ Synopsis

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 calculations with the resulting simplification of the molecular calculations. Using pseudopotentials of double‐zeta quality a detailed description of pseudopotential molecular fragments CH~4~ (tetrahedral) and CH~3~ (planar) is presented. Applications of the pseudo‐FSGO molecular fragment method to hydrocaroons are discussed. The results are compared to those of the original FSGO method and experiment.

📜 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 calculations with ps
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✍ 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

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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

Ab initio molecular fragment calculation
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✍ 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.