Ab initio investigation of intermolecular interactions in solid benzene

TL;DR

This paper presents a computational approach combining high-level ab initio and density functional methods to accurately predict crystal lattice constants and cohesive energy in solid benzene.

Contribution

It introduces a novel strategy that effectively evaluates intermolecular interactions in weakly bound molecular solids using ab initio and DFT techniques.

Findings

Reproduces experimental lattice constants of solid benzene

Calculates cohesive energy of 480 meV/molecule

Provides a reliable computational method for molecular crystals

Abstract

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.