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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/14678

Title: Benchmark theoretical study of the electric polarizabilities of naphthalene, anthracene and tetracene
Authors: Huzak, M.
Deleuze, M. S.
Issue Date: 2013
Citation: JOURNAL OF CHEMICAL PHYSICS, 138(2), (ART N° 024319)
Abstract: By applying the principles of a focal point analysis to finite field calculations, the static electric dipole polarizabilities of naphthalene, anthracene, and tetracene have been estimated up to the level of coupled cluster theory including single, double, and perturbative triple excitations in the limit of an asymptotically complete basis set. Thermal corrections to polarizabilities have been empirically estimated according to Born-Oppenheimer molecular dynamical simulations at 298 K employing density functional theory. Confrontation with the latest experimental values for isotropic polarizabilities ultimately indicates relative accuracies of the order of 1.2% (for naphthalene) to 3.5% (for anthracene), provided diffuse functions are incorporated in the focal point analysis.
URI: http://hdl.handle.net/1942/14678
DOI: 10.1063/1.4773018
ISI #: 000313642500040
ISSN: 0021-9606
Category: A1
Type: Journal Contribution
Validation: ecoom, 2014
Appears in Collections: Research publications

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