𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On application of mixed bases to quantum-chemical calculations of molecules

✍ Scribed by O.P. Bugaets; D.A. Zhogolev

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
410 KB
Volume
39
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The possibility of using a mixed basis involving multi-centse gaussian &d one-centre SIater type functions for quantumchemical cakulations is discussed. Its efficiency is illustrated by the calculation of a Hz0 molecule.

It permits one to increase the accuracy of calculations evaluation of all integrals by applying long gaussian expansions of one-centre products of Slater functions.

πŸ“œ SIMILAR VOLUMES

On the application of extended precision
On the application of extended precision arithmetic to quantum mechanical calculations
✍ Yu. P. Kravchenko; M. A. Liberman πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 195 KB πŸ‘ 2 views

The computer arithmetic of extended precision has been successfully applied to the problem of a hydrogen atom in an external magnetic field. The solution of the problem was obtained in the analytical form as a double series in nonseparable coordinates. Quantitative results were obtained by direct nu

Quantum-chemical and empirical calculati
Quantum-chemical and empirical calculations on Phospholipids VIII. The electrostatic potential from isolated molecules up to layer systems
✍ G. Peinel; H. Frischleder; H. Binder πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 496 KB

Using 1-6-12 empirical functions with a solvent-averaged electrostatic contribution qrqj/e (rlj)Γ— rtj and electrostatic potentials from CNDO-type wavefunctions, the development of specific interactions of ions visualized by the molecular electrostatic potential of PO4-group containing molecules was

ChemInform Abstract: Quantum-Chemical Ca
ChemInform Abstract: Quantum-Chemical Calculations of Physicochemical Parameters of Fluoroethylenes and Other Fluorine-Containing Molecules
✍ M. A. Landau πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons βš– 23 KB πŸ‘ 1 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a β€œFull Text” option. The original article is trackable v