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Ab initio molecular fragment calculations with pseudopotentials

✍ Scribed by R. Gáspár Jr.; R. Gáspár

Publisher
John Wiley and Sons
Year
1979
Tongue
English
Weight
388 KB
Volume
16
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 separation is achieved at both levels of the molecular calculations. Heteroatom incorporation into the method is also considered. Applications of the pseudo‐FSGO molecular fragment method to hydrocarbons and simple molecular systems containing heteroatoms are discussed. 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: 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.

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