Transferability of the electronic structure characteristics of saturated molecules |
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Authors: | V Gineityt D Shatkovskaya |
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Institution: | V. Gineitytė,D. Shatkovskaya |
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Abstract: | The common quantum mechanical problem for the total class of saturated hydrocarbons has been stated and solved within the framework of the effective Hamiltonian method. A quantum mechanical substantiation of the transferability of the electronic structure characteristics (bond dipole moments, bond energies, and bond force constants) as well as the investigation of the origin of transferability have been considered for the stated class of chemical compounds. |
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