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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||Document URI:||http://hdl.handle.net/1942/14678||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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