期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 2, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4773018
关键词
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资金
- Hercules foundation
- Flemish Government department EWI
- Hasselt University
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. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4773018]
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