Dipole polarizability, electric

Miller T M and Bederson B 1988 Electric dipole polarizability measurements Adv. At. Mol. Phys. 25 37... 

Bonin K D and Kresin V V 1997 Electric-dipole Polarizabilities of Atoms, Molecules and Clusters (Singapore World Scientific)... 

The static electric dipole polarizability a of the model system investigated is therefore... 

Five large basis sets have been employed in the present study of benzene basis set 1, which has been taken from Sadlej s tables [37], is a ( ()s6pAdl6sAp) contracted to 5s >p2dl >s2p and contains 210 CGTOs. It has been previously adopted by us in a near Hartree-Fock calculation of electric dipole polarizability of benzene molecule [38]. According to our experience, Sadlej s basis sets [37] provide accurate estimates of first-, second-, and third-order electric properties of large molecules [39]. 

As a matter of fact, the electric dipole polarizabilities obtained via basis sets II-IV are larger than those reported in Ref. 16 and Ref. 18 from Table 1 of Ref. 39 it can be seen that a from those basis sets ranges from 78.352 to 79.142 a.u., and that 0 ... 

Kello, V., Urban, M. and Sadlej, A.J. (1996) Electric dipole polarizabilities of negative ions of the coinage metal atoms. Chemical Physics Letters, 253, 383-389. 

Molecular dynamic studies used in the interpretation of experiments, such as collision processes, require reliable potential energy surfaces (PES) of polyatomic molecules. Ab initio calculations are often not able to provide such PES, at least not for the whole range of nuclear configurations. On the other hand, these surfaces can be constructed to sufficiently good accuracy with semi-empirical models built from carefully chosen diatomic quantities. The electric dipole polarizability tensor is one of the crucial parameters for the construction of such potential energy curves (PEC) or surfaces [23-25]. The dependence of static dipole properties on the internuclear distance in diatomic molecules can be predicted from semi-empirical models [25,26]. However, the results of ab initio calculations for selected values of the internuclear distance are still needed in order to test and justify the reliability of the models. Actually, this work was initiated by F. Pirani, who pointed out the need for ab initio curves of the static dipole polarizability of diatomic molecules for a wide range of internuclear distances. 

Since Pearson (7, 2) introduced the words soft and "hard in their new sense, there has been a persistent argument that it has something to do with electric dipole polarizabilities. Certainly, in most cases, the softness and high polarizabihty a run roughly parallel, in the same way as in many, but not all, cases, the soft ligands have low electronegativities. However, though a connection undoubtedly exists, a closer analysis of recent results (3) makes a a far more physical than chemical quantity. 

Any molecule has an infinity of excited orbitals in the continuum above the first ionization energy. The electric dipole polarizability is connected partly with a few of these continuum orbitals and partly with the valence orbitals (7). If the simultaneous formation of empty orbitals of X, but with the continuum, it is reasonable to think of M being polarized by X. The population of the continuum orbitals of X is expected to be the more... 

Bonin KD, Kresin VV (1997) Electric dipole polarizabilities of atom molecules and clusters. World Scientific, Singapore... 

Early theoretical treatments [3,4] of optically active scattering by molecules did little to arouse renewed interest in a measurement of ROA. The decisive cross-terms between the electric dipole-electric dipole polarizability and the optical activity tensor were missed, and effects predicted for the optical activity tensor alone were too small to be practically useful. It was only after the proper cross-terms were identified [5] that new interest in the measurement of ROA accrued, and that the existence of the phenomenon was finally proved [6,7], It was not long before the first measurement of whole ROA spectra was demonstrated [8],... 

Among the molecular properties introduced above are the permanent electric dipole moment /xa and traceless electric quadrupole moment a(8, the electric dipole polarizability aajg(—w to) [aiso(to) = aaa(—or, o>)], the magnetizability a(8, the dc Kerr first electric dipole hyperpolarizability jBapy(—(o a>, 0) and the dc Kerr second electric-dipole hyperpolarizability yapys(— ( >, 0,0). The more exotic mixed hypersusceptibilities are defined, with the formalism of modern response theory [9]... 

Birefringences are mostly observed in condensed phases, especially pure liquids or solutions, since the strong enhancement of the effects allows for reduced dimensions (much shorter optical paths) of the experimental apparatus. Nowadays measurements of linear birefringences can be carried out on liquid samples with desktop-size instruments. Such measurements may yield information on the molecular properties, molecular multipoles and their polarizabilities. In some instances, for example KE, CME and BE, measurements (in particular of their temperature dependence) have been carried out simultaneously on some systems. From the combination of data, information on electric dipole polarizabilities, dipole and quadrupole moments, magnetizabilities and higher order properties were then obtained. 

Nonequilibrium solvation model for the electric dipole polarizability. b Result corrected for local field effects. c Ref.[27], mean value for T between 283.1 5 and 293.1 5 K. 

This polarization has two components the induced polarization P (due to movement of the centers of charge, or to the static electric dipole polarizability a of molecules) and the dipole polarization Pjt (due to the orientation of the permanent dipoles m in the applied electric field E) ... 

Let us now consider the second-order molecular properties. The static electric dipole-polarizability tensor is given by the expression... 

Electric Dipole Polarizabilities of Alkali Halide Dimers... 

J., "Electric Dipole Polarizabilities of Alkali Halide Dimers", presented at 181st National ACS Meeting, Atlanta, 1981. 

The occurrence of Raman scattering is connected to the change in polarizability during the transition of the molecule from one vibrational state to the other. Circular polarization ROA arises from interference of the electric dipole electric dipole polarizability tensor with the electric dipole - magnetic dipole and the electric dipole electric quadrupole optical activity tensors. Due to limited space, no rigorous derivation of the theory will be given here, but only the most important results shall be shown. 

Table 5.15. Calculated electric-dipole polarizability, ct, of COj in sodium D ...

Table 5.16. Calculated electric-dipole polarizability for COj " and refractive index n of calcite in sodium D light, for carbon-oxygen distance = 1.29 A...

Some of those have long been known a is the electric dipole polarizability (a symmetric polar tensor of dimension P) in length formalism, k (an asymmetric axial tensor of dimension P t) is related to the optical activity, A is the mixed dipole-quadrupole polarizability, x is the magnetic susceptibility (or magnetizability), written as a sum of diamagnetic and paramagnetic components. 

Some molecular tensors (electric dipole polarizability, electric and magnetoelectric shielding) are origin independent, as can be immediately found by inspection of definitions (87)-(112). Other tensors depend on the origin assumed for the multipole expansion. For instance, in a change of origin... 

---