Chemical Bond: A One-Dimensional, Square Well-Type Model

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Abstract
A suitable bonding atomic orbital is generated by a square well potential bounded by an infinite potential on one side and a constant finite potential on the other side. The bonding electrons of a σ bond are described in a similar double well potential. With a choice of the potential well dimensions and an electron repulsion term the electronic energy is calculated for various approximate wave functions. For a heteronuclear bond the potential wells are given different depths. The additional energy and the ionic character are obtained. Comparison with the usual electronegativity scale and ionic character relations shows that this simple model reproduces the principal features of a σ bond.