Ab initio investigation of intermolecular interactions in solid benzene

Details Ab initio investigation of intermolecular interactions in solid benzene Ab initio investigation of intermolecular interactions in solid benzene

2008-01-04

arxiv.org/abs/0801.0668v1

Physics

Condensed Matter

Soft Condensed Matter

Scientific paper

10.1103/PhysRevB.77.092103

A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the pairwise additive contribution to the interaction energy. The zero-point-energy correction and non-additive contributions to the interaction energy are treated using density functional methods. The experimental crystal lattice constants of the solid benzene are reproduced, and the value of 480 meV/molecule is calculated for its cohesive energy.

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