The three main methods to implement molecular polarization (point dipoles, fluctuating charges, and shell model) are tested against high level ab initio calculations for a molecule (water, carbon tetrachloride) close to a point charge (at the distance of a lithium or magnesium ion). The goal is to check whether an approximation (linear polarization) strictly valid at large intermolecular distan...

Electric deflections of niobium clusters in molecular beams show that they have permanent electric dipole moments at cryogenic temperatures but not higher temperatures, indicating that they are ferroelectric. Detailed analysis shows that the deflections cannot be explained in terms of a rotating classical dipole, as claimed by Andersen et al.. The shapes of the deflected beam profiles and their...

We analyzed the dielectric properties of molecular liquids using the external field method with reaction field approximations. The applicability of this method to determine the dielectric properties of molecules with zero (1,4-dioxane) and non-zero (water and bio-molecular aqueous solutions) permanent dipole moment was studied. The relative static dielectric constant obtained using the external...

Dielectric properties are evaluated by means of molecular dynamics simulations on two model systems made up of dipolar molecules. One of them mimics methanol, whereas the other differs from the former only in the ability to form hydrogen bonds. Static dielectric properties such as the permittivity and the Kirkwood factor are evaluated, and results are analyzed by considering the distribution of...

Single-molecule magnet (SMM) properties of crystals of a terbium(III)-phthalocyaninato double-decker complex with different molecular packings (1: TbPc₂, 2: TbPc₂·CH₂Cl₂) were studied to elucidate the relationship between the molecular packing and SMM properties. From single crystal X-ray analyses, the high symmetry of the coordination environment of 2 suggested that the SMM properties were imp...

The work function (WF) of ZnO is modified by two types of dipole-bearing phenylphosphonate layers, yielding a maximum WF span of 1.2 eV. H3CO-phenyl phosphonate, with a positive dipole (positive pole pointing outwards from the surface), lowers the WF by ∼350 meV. NC-phenyl phosphonate, with a negative dipole, increases the WF by ∼750 meV. The WF shift is found to be independent of the type of Z...

The optical dipole force from a singe focussed laser beam was used to study the role of laser-induced molecular alignment on the centre-of-mass motion of carbon disulphide molecules in a molecular beam. The translational, rotational and vibrational temperatures of the CS2 molecules were measured to be 3.4±0.2 K, 35±10 K and 250±14 K respectively. The velocity of the beam was measured to be 542±...