The Intermolecular Potential of Hydrocarbon Dimers as Examined by the Perturbation Theory Including Exchange Energy in the PPP Approximation
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概要
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By using the perturbation method, including the exchange energy, the interaction potential curves for the intermolecular distances from 2.0 Å to 6.0 Å of the ethylene dimer, the butadiene dimer, the hexatriene dimer, and the benzene dimer were obtained. The matrix elements were evaluated in the Pariser-Parr-Pople approximation. Reasonable intermolecular potential curves were obtained for all the dimers studied. The analysis of the perturbation energy leads to the conclusion that the induction and dispersion energies and the exchange repulsion energy of the second order in the overlap integral give the potential minimum for the interaction of small molecules, such as ethylene or butadiene dimers, but for large molecules, such as benzene or hexatriene dimers, the exchange repulsion energy of the fourth order in the overlap integral should also be included in order to obtain the potential minimum. An important role of the charge transfer term was suggested for the chemical reaction; this was in agreement with the indications of previous researchers. The calculated depth of the potential minimum and the equilibrium molecular distance are in fairly good agreement with the experimental data.
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