Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods

J. C. Sancho-García, J. Aragó, E. Ortí, Y. Olivier

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

Résumé

The non-covalent interactions in organic molecules are known to drive their self-assembly to form molecular crystals. We compare, in the case of anthracene and against experimental (electronic-only) sublimation energy, how modern quantum-chemical methods are able to calculate this cohesive energy taking into account all the interactions between occurring dimers in both first-and second-shells. These include both O(N6)- and O(N5)-scaling methods, Local Pair Natural Orbital-parameterized Coupled-Cluster Single and Double, and Spin-Component-Scaled-Møller-Plesset perturbation theory at second-order, respectively, as well as the most modern family of conceived density functionals: double-hybrid expressions in several variants (B2-PLYP, mPW2-PLYP, PWPB95) with customized dispersion corrections (-D3 and -NL). All-in-all, it is shown that these methods behave very accurately producing errors in the 1-2 kJ/mol range with respect to the experimental value taken into account the experimental uncertainty. These methods are thus confirmed as excellent tools for studying all kinds of interactions in chemical systems.

langue originaleAnglais
Numéro d'article204304
journalJournal of chemical physics
Volume138
Numéro de publication20
Les DOIs
Etat de la publicationPublié - 1 juil. 2013
Modification externeOui

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