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JACSpaper4b.pdf (1.05 MB)

Orbital Exchange Calculations: An Alternative View of the Chemical Bond

submitted on 05.10.2020, 11:56 and posted on 06.10.2020, 05:48 by Paul Merrithew
The purpose of this paper is to explore a model of the chemical bond which does not assume that the electrons of the chemical bonding electron pair can be unambiguously identified with either the left hand or right hand of the bonding atoms when their orbitals overlap to bond. In order to provide maximum flexibility in the selection of the electron’s orbitals, the orbitals have been represented as spatial arrays and the calculations performed numerically. This model of the chemical bond assumes that the identifiability of the bonding electrons is a function of 1-(overlap/(1+overlap)) where the overlap of the two bonding electron’s orbitals is calculated in the usual manner. The kinetic energy of the bonding electron pair and the energy required to meet the orthogonality requirements, mandated by the Pauli principle, are a function of overlap/(1+overlap). The model assumes that the bonding orbitals are straight-forward atomic orbitals or hybrids of these atomic orbitals. The results obtained by applying this simple approach to eleven di-atomics and seven common poly-atomics are quite good. The calculated bond lengths are generally within 0.005Å of the measured values and bond energies to within a few percent. Bond lengths for bonds to H are about 0.02 Å high. Except for H2, bond lengths are determined, independent of bond energy, at that point where overlap/(1+overlap) equals 0.5.


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