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Title: Benchmark theoretical study of the electric polarizabilities of naphthalene, anthracene and tetracene
Authors: Huzak, M. 
Deleuze, M. S. 
Issue Date: 2013
Source: 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.
Keywords: coupled cluster calculations; density functional theory; molecular dynamics method; organic compounds; polarisability
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ISSN: 0021-9606
e-ISSN: 1089-7690
DOI: 10.1063/1.4773018
ISI #: 000313642500040
Category: A1
Type: Journal Contribution
Validations: ecoom 2014
Appears in Collections:Research publications

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