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

✍ Scribed by Ferenczy, Gy�rgy G.; Csonka, G�bor I.; N�ray-Szab�, G�bor; �ngy�n, J�nos G.

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
249 KB
Volume
19
Category
Article
ISSN
0192-8651

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✦ Synopsis

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

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✍ György G. Ferenczy; János G. Ángyán 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 180 KB 👁 2 views

## Abstract Stabilization energies of crystals of polar molecules were calculated with the recently developed NDDO‐SCMP method that determines the wave function of a subunit embedded in the symmetrical environment constituted by the copies of the subunit. The total stabilization energies were decom