Nature of the Two-Electron Chemical Bond. IV. Natural Orbitals for He2++
- 1 January 1964
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 40 (1) , 233-235
- https://doi.org/10.1063/1.1724869
Abstract
Natural orbital expansion coefficients are presented for the function calculated by Fraga and Ransil. It is concluded that the relative minimum and maximum in the energy as a function of distance is not accompanied by significant alterations in bonding character other than those to be expected by normal distance variation. The perturbation of He++He+ by He+He++ is therefore small.Keywords
This publication has 7 references indexed in Scilit:
- The Nature of the Two-Electron Chemical Bond. III. Natural Orbitals forReviews of Modern Physics, 1963
- THE NATURE OF THE TWO-ELECTRON CHEMICAL BOND. II. THE HETEROPOLAR CASE1The Journal of Physical Chemistry, 1962
- Studies in Molecular Structure. VIII. He2++ in the Single- and Many-Configuration LCAO MO SCF ApproximationThe Journal of Chemical Physics, 1962
- The Nature of the Two-electron Chemical Bond. I. The Homopolar Case1Journal of the American Chemical Society, 1960
- Natural Spin Orbital Analysis of Hydrogen Molecule Wave FunctionsThe Journal of Chemical Physics, 1959
- Superposition of Configurations and Natural Spin Orbitals. Applications to the He ProblemThe Journal of Chemical Physics, 1959
- Natural Orbitals in the Quantum Theory of Two-Electron SystemsPhysical Review B, 1956