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The AMO method at small internuclear distances

✍ Scribed by K. A. Chao; F. A. Oliveira; R. O. De Cerqueira; Norberto Majlis

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
337 KB
Volume
12
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The AMO function of the hydrogen molecule ψ = ψ~c~ + Ξ· ψ~i~, where ψ~c~ is the covalent part and ψ~i~ the ionic part, is investigated for small internuclear distances R. We found Ξ· β†’ βˆ’1 as R β†’,βˆ’1 as R β†’ 0, contrary to the intuitively expected limit Ξ· β†’ 1. However, near R = 0 an analytical expression of ψ is derived, showing that ψ reduces to the helium ground state as R β†’ 0. We have proved that the empirical concept β€žcovalent and ionic character”︁ should be replaced by the symmetry argument in the case of small R.

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✍ Natalie Gilka; Jan Philip Solovej; Peter R. Taylor πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 164 KB

## Abstract There are well‐established mathematical relationships for the energy of a diatomic molecule (the exact energy, but also both the Hartree‐Fock and Thomas‐Fermi energies) in the limit of large nuclear charge of the atoms and small internuclear distances. We present calculated energies for