Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals

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21 Citations (Scopus)

Abstract

The self-consistent Madelung potential (SCMP) approach for calculating molecular wave functions for a subunit embedded in a symmetrical environment constituted by the copies of the subunit is implemented with semiempirical NDDO model Hamiltonians and supplemented with empirically parameterized dispersion-repulsion interaction potentials. This model yields sublimation enthalpies in good agreement with available experimental data for a series of molecular crystals, including imidazol, benzimidazole, urea, urethane, dicyaneamide, formamide, uracil, cytosine, maleic anhydride, succinic anhydride, and 1,3,5-triamino-2,4,6-trinitro-benzene. The SCMP-NDDO method, which avoids difficulties concerning the parametrization of charges in the molecular mechanics force fields, is proposed mainly for the treatment of molecular crystals with large unit cells. It might be particularly useful where important charge reorganization is expected under the effect of the crystal field. Charge distributions, obtained by the SCMP and the simple dielectric cavity self-consistent reaction field models, are compared and analyzed.

Original languageEnglish
Pages (from-to)38-50
Number of pages13
JournalJournal of Computational Chemistry
Volume19
Issue number1
DOIs
Publication statusPublished - Jan 1 1998

Keywords

  • Molecular mechanics
  • Polar molecular crystals
  • Quantum mechanics
  • Self-consistent Madelung potential

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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