Isotropic and anisotropic polarizability

The dipole and quadrupole polarizability tensor components of LiH were calculated by MCSCF linear response theory with the basis set of Roos and Sadlej [57] which consists of 13s-, 8p-, 6d-, and 2f-type sets of uncontracted Gaussian functions on Li and 12s-, 8p-, and 5d-type sets of uncontracted Gaussians on H. Due to the small size of the molecule we could perform MCSCF calculations over the whole range of internuclear distances with a very large CAS 0000 520,10,10,4 p g present the tensor components, isotropic, and anisotropic values of the dipole polarizability tensor a as function... 

E. Cances, B. Mennucci and J. Tomasi, A new integral equation formalism for the polarizable continuum model theoretical background and applications to isotropic and anisotropic dielectrics, J. Chem. Phys., 107 (1997) 3032. 

The so-called polarizable continuum model (PCM) offers a unified and well sound framework for the evaluation of all these contributions both for isotropic and anisotropic solutions. In PCM, the solute molecule (possibly supplemented by some strongly bound solvent molecules, to include short-range effects such as hydrogen bonds) is embedded in a cavity formed by the envelope of spheres centered on the solute atoms. The procedures to assign the atomic radii and to form the cavity have been described in detail together with effective classical approaches for evaluating K vand ,... 

The terms isotropic and anisotropic are meant to refer to the invariants of the polarizability tensor, not to scattering per se we prefer generally terms such as trace and anisotropy scattering. 

Polarizable water models attempt to modify the internal charge distribution in response to the electric field produced by the environment. They are usually extensions of rigid or flexible models on the basis of various isotropic and anisotropic approximations to the molecular polarizability of the water molecule. 

The prediction that the scattering of vertically polarized incident light at 6 = 90 is completely vertically polarized is only true if the scatterer is isotropic and its polarizability is a scalar. In this case, the induced dipole will lie in the same direction (vertical) as the incident field. For anisotropic molecules, polarizability is a tensor, so the induced dipole is not necessarily vertical (Figure 4A.1). 

Osinga V, Ginsbergen SV, Snijders J, Baerends E (1997) Density fimctional results for isotropic and anisotropic multipole polarizabilities and C-6, C-7 and C-8 van der Waals dispersion coefficients for molecules. J Chem Phys 106 5091... 

Hohm U (1994) Dispersion of polarizability anisotropy of H2, O2, N2O, CO2, NH3, C2H6, and cyclo-C3H6 and evaluation of isotropic and anisotropic dispersion-interaction energy coefficients. Chem Phys 179 533-541... 

The static dipole polarizabilities for the Pq ground state of the neutral group-14 elements C, Si, Ge, Sn, Pb, and element Z = 114 have been determined from all-electron relativistic coupled cluster theory. It is shown that the isotropic and anisotropic components of the polarizability increase monotonically with the nuclear charge, except for the spin-orbit coupled /=0 states, which start to decrease from Sn to Pb and even further to element 114. So, spin-orbit coupling leads to a significant reduction of the polarizability of element 114, i.e., from 47.9 a.u. at the scalar-relativistic Douglas-Kroll level to 31.5 a.u. at the Dirac-Coulomb level of theory, which is below the value of Si. The calculations further demonstrate that relativistic and electron correlation effects are nonadditive. The measured dipole polarizabilities of Sn (42.4 11 a.u.) and Pb (47.1 7) are in reasonable agreement with the theoretical values, 52.9 a.u. and 47.3 a.u., respectively. 

The polarizability components (A,t) and a (A,t) give rise to the isotropic and anisotropic Rayleigh spectra centered at the laser frequency u). If for a... 

Density Functional Results for Isotropic and Anisotropic Multipole Polarizabilities and Cg, C7, and Cg van der Waals Dispersion Coefficients for Molecules. 

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