Abstract
A method of direct calculation of Madelung sums in molecular crystals is proposed. It is based on preliminary evaluation of Coulomb interaction of two contrarily charged elements of a crystal cell translated over the whole crystal. As a result some Madelung parameters similar to Coulomb integrals enter the molecular crystal Hartree - Fock equations whose dimensionality remains the same as for the isolated molecule. As an illustration of this approach the alteration of the hyperpolarizability tensors of urea and triaminotrinitrobenzene (TATB) molecules are calculated when these molecules enter a crystal. A possible explanation of the second-harmonic generation ability by TATB is given.
Published Version
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