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Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory

Tapavicza, Enrico and Lin, I. Chun and von Lilienfeld, O. Anatole and Tavernelli, Ivano and Coutinho-Neto, Mauricio D. and Rothlisberger, Ursula. (2007) Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory. Journal of Chemical Theory and Computation, 3 (5). pp. 1673-1679.

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Official URL: http://edoc.unibas.ch/53251/

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Abstract

Interaction energies and structural properties of van der Waals complexes of aliphatic hydrocarbons molecules and crystals of aromatic hydrocarbon compounds are studied using density functional theory augmented with dispersion corrected atom centered potentials (DCACPs). We compare the performance of two sets of DCACPs, (a) DCACP-MP2, a correction for carbon only, generated using MP2 reference data and a penalty functional that includes only equilibrium properties and (b) DCACP-CCSD(T), a set that has been calibrated against CCSD(T) reference data using a more elaborate penalty functional that explicitly takes into account some long-range properties and uses DCACP corrections for hydrogen and carbon atoms. The agreement between our results and high level ab initio or experimental data illustrates the transferability of the DCACP scheme for the gas and condensed phase as well as for different hybridization states of carbon. The typical error of binding energies for gas-phase dimers amounts to 0.3 kcal/mol. This work demonstrates that only one DCACP per element is sufficient to correct for weak interactions in a large variety of systems, irrespective of the hybridization state.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
ISSN:1549-9618
e-ISSN:1549-9626
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:25 Jan 2017 13:04
Deposited On:25 Jan 2017 13:04

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