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- W2017570658 abstract "In this paper, we present a theoretical study of the static dipole of the polymeric beryllium hydride chain. The polarizability of this chain is calculated at both the Hartree−Fock and the correlated level by applying accurate ab initio quantum chemical methods. Methods such as restricted Hartree−Fock, Møller−Plesset second-order perturbation theory, and coupled-cluster singles, doubles, and perturbative estimate of the triples level of theory were employed. The effects of varying one-particle basis sets are also discussed. Results obtained from ab initio wave-function-based methods are compared with the ones obtained from the density-functional theory. Our results demonstrated that the longitudinal as well as the average polarizability per unit cell increases rapidly with chain length for small oligomers and vary slowly for the largest oligomers. The perpendicular and transversal polarizability per unit cell are essentially constant as a function of the chain length. Finally, results for the finite polymeric beryllium hydride chains are extrapolated to predict the polarizability per unit-cell of infinite chain." @default.
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- W2017570658 date "2003-12-01" @default.
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- W2017570658 title "Ab Initio Studies of Static Dipole Polarizability of the Polymeric Beryllium Hydride Chain" @default.
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- W2017570658 doi "https://doi.org/10.1021/jp035971q" @default.
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