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Best optimized one-electron wave-functions. IV. Ionization energies of atoms

✍ Scribed by P. Jakubowski

Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
203 KB
Volume
10
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

On the basis of the previously described method for optimization of one‐electron wave‐functions, a simple procedure has been developed to determine the ionization energies in atomic cases. The procedure gives all the ionization energies at once with relatively high accuracy. This is possible due to optimal distribution of the total electron charge between the individual spin‐orbitals.

📜 SIMILAR VOLUMES

Best optimized one-electron wave functio
Best optimized one-electron wave functions. I. The general procedure of optimization
✍ P. Jakubowski 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 English ⚖ 625 KB

## Abstract A new effective semiempirical method of optimization of one‐electron wave‐functions has been proposed without a necessity to determine any exact many‐electron wave‐function. The method designed for LCAO MO calculations is based on a concept of interacting quasi‐particles and on nonortho

Best optimized one-electron wave-functio
Best optimized one-electron wave-functions. III. Direct examination of optimization effectiveness
✍ P. Jakubowski 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 English ⚖ 198 KB

## Abstract The effectiveness of the recently developed method for optimization of one‐electron wave‐functions is directly examined by means of a simple procedure. By means of the same procedure the dependence of electron correlation on the nuclear charge and on the number of electrons is also inve

Asymptotic energy and wave function of o
Asymptotic energy and wave function of one-electron molecular orbital
✍ Hiroshi Fukuda 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 386 KB

A program for the calculation of one-electron molecular energy and wave function for large inter nuclear distance R is reported. Asymptotic expansion of the energy and the wave function in inverse powers of R is obtained by solving the recurrence formula.