Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for sodium clusters and C60

Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for sodium clusters and C60.

The frequency-dependent polarizabilities of closed-shell sodium clusters containing up to 20 atoms have been calculated using the linear complex polarization propagator approach in conjunction with Hartree-Fock and Kohn-Sham density functional theories. In combination with polarizabilities for C(60) from a previous work [J. Chem. Phys. 123, 124312 (2005)], the C(6) dipole-dipole dispersion coef...

Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for alkali metal clusters and C60

The frequency dependent polarizabilities of closed-shell alkali metal clusters containing up to ten lithium, potassium, and rubidium atoms have been calculated using the linear complex polarization propagator approach in conjunction with Hartree–Fock and Kohn–Sham density functional theory. In combination with polarizabilities for C60 from a previous work [J. Chem. Phys. 123, 124312 (2005)], th...

Static Electric Dipole Polarizabilities of Na Clusters

The static electric dipole polarizability of NaN clusters with even N has been calculated in a collective, axially averaged and a three-dimensional, finite-field approach for 2 ≤ N ≤ 20, including the ionic structure of the clusters. The validity of a collective model for the static response of small systems is demonstrated. Our density functional calculations verify the trends and fine structu...

C6 dipole-dipole dispersion coefficients for the n-alkanes: Test of an additivity procedure

Dipole Polarizabilities of Fluorinated Hydrocarbons*

Dipole polarizabilities of fluorinated C2 and C3 hydrocarbons have been studied using Coupled Cluster theory including single, double and non-iterative triple substitutions (CCSD(T)) – in conjunction with three basis sets: Pol, Z3Pol and HyPol. All molecular geometries were optimized at the MP2/aug-ccpVTZ level. We have found only small effects of electron correlation on electric properties in ...