Predicting structure of molecular crystals from first principles.
A recently developed method, symmetry-adapted perturbation theory based on the density-functional description of monomers [SAPT(DFT)], is shown to be sufficiently accurate and numerically efficient to facilitate predictions of the structure of molecular crystals from first principles. In one application, a SAPT(DFT) potential was used to generate and order polymorphs of the cyclotrimethylene trinitramine crystal, resulting in the lowest-energy structure in excellent agreement with the experimental crystal. In a different application, a SAPT(DFT)-based calculation reproduced the lattice energy of the benzene crystal to within a few percent.
Podeszwa
Rafał
R
Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland.
Rice
Betsy M
BM
Szalewicz
Krzysztof
K