Ab initiomany-body calculations of static dipole polarizabilities of linear carbon chains and chainlike boron clusters

Abstract

In this paper we report a theoretical study of the static dipole polarizability of two one-dimensional structures: ͑a͒ linear carbon chains C n (nϭ2Ϫ10) and ͑b͒ ladderlike planar boron chains B n (nϭ4Ϫ14). The polarizabilities of these chains are calculated both at the Hartree-Fock and the correlated levels by applying accurate ab initio quantum-chemical methods. Methods such as restricted Hartree Fock, multiconfiguration self-consistent field, multireference configuration interaction, Mo "ller-Plesset second-order perturbation theory, and coupled-cluster singles, doubles, and triples levels of theory were employed. Results obtained from ab initio wave-function-based methods are compared with the ones obtained from the density-functional theory. For the clusters studied, directionally averaged polarizability per atom for both the systems is seen to increase with the chain size.

A theoretical study of electronic and vibrational properties of neutral, cationic, and anionic B24 clusters

“…Accordingly, ␣ avg of the B 24 double-ring configuration shows a large increase relative to the reported value of 146.79 for the convex B 12 structure [20]. It is consistent with the trend in which ␣ avg is expected to increase with the size of cluster [20,24,35]. The double-ring B 24 is found to be significantly less polarizable than the elongated quasi-planar B 24 , suggesting that delocalization of charge distribution plays an important role in reducing the static dipole polarizability.…”

Polarizabilities as a test of localized approximations to the self-interaction correction

“…3, we present the longitudinal and transverse polarizabilities for C 2 and C 4 calculated in various approximations. The calculations of [45,48] yield comparable values. In [45], the longitudinal polarizability for C 2 is α = 25 a 0 3 for the ab initio methods and 34 a 0 3 for LDA/GGA, while the transverse one is α ⊥ =25 a 0 3 or 100 a 0 3 respectively, the latter value being a strange exception.…”

Interesting periodic variations in physical and chemical properties of homonuclear diatomic molecules

“…[63]: using DFT with B3LYP and from CCSD(T) calculations; Ref. [50]: using MRSCF; Ref. [49]: using time dependent gauge invariant (TDGI) method; Ref.…”