Search results for "Polarizability"
showing 10 items of 240 documents
Light-Scattering and -Absorption of Nanoparticles
2012
To understand the optical response of nanoparticles to the incident light, a theoretical description is needed, which is given in this chapter. In a first approximation, these optical properties can be described using a quasi-static model, which assumes a particle-size much smaller than the wavelength of the light. The derivation of the polarizability of a sphere, which describes its optical properties, and further extensions for spheroidal, rod-shaped and coated particles are given in Sect. 2.2.
Analytic evaluation of Raman intensities in coupled-cluster theory
2007
We present the first implementation for the analytic calculation of polarizability derivatives using coupled-cluster theory. These derivatives are related to the intensity of bands seen in Raman spectroscopy, and are therefore important quantities that can also be measured experimentally. The required theory of analytic third derivatives is discussed and also connected to response theory to allow the calculation of frequency-dependent quantities. This work includes the use of a string-based general coupled-cluster/configuration-interaction program which makes the calculation of Raman intensities for arbitrary coupled-cluster or configuration-interaction methods up to the full configuration-…
Molecular polarizability of Scn, Cn and endohedral Scn@Cm clusters
2002
The interacting induced dipoles polarization model implemented in the program POLAR is used for the calculation of the molecular dipole-dipole polarizability . The method is tested with Sc1-Sc7, Sc12, Sc17, Sc74, C, C12, C60, C70, C82-fullerene, Sc@C60, Sc@C82, Sc2@C82, Sc3@C82, C1-C6, C10, C13, C16, C19, C22, C24, C42, C54, C84 and C96-graphite clusters. The polarizability is an important quantity for the identification of clusters with different numbers of atoms and even for the separation of isomers. The results for the polarizability are of the same order of magnitude as reference calculations performed with another program based on the same formulation. The bulk limit for the polarizab…
Determination of Kerr and two-photon absorption coefficients of indandione derivatives
2017
This material is based upon work supported by the ERDF 1.1.1.1 activity project Nr. 1.1.1.1/16/A/046 “Application assessment of novel organic materials by prototyping of photonic devices” as well as by National Research Program “Multifunctional Materials and Composites, Photonics and Nanotechnology” (IMIS2) project “Photonics and materials for photonics”.
A sum rule approach to total muon capture rates
1986
Abstract The total muon capture rate is expanded in terms of sum rules and the convergence of such an expansion is analyzed. It results that the energy-weighted and the inverse-energy-weighted sum rules provide an accurate estimate for the total rate in agreement with a complete RPA calculation through the response function. The static polarizability of the isovector dipole mode turns out to be the relevant quantity to determine the total muon capture rate, in light and medium nuclei.
A Hirshfeld partitioning of polarizabilities of water clusters
2006
International audience; A new Hirshfeld partitioning of cluster polarizability into intrinsic polarizabilities and charge delocalization contributions is presented. For water clusters, density-functional theory calculations demonstrate that the total polarizability of a water molecule in a cluster depends upon the number and type of hydrogen bonds the molecule makes with its neighbors. The intrinsic contribution to the molecular polarizability is transferable between water molecules displaying the same H-bond scheme in clusters of different sizes, and geometries, while the charge delocalization contribution also depends on the cluster size. These results could be used to improve the existin…
Tensorial development of the rovibronic Hamiltonian and transition moment operators for octahedral molecules
2001
Abstract We present a development of the Hamiltonian, dipole moment and polarizability operators of octahedral XY 6 molecules in a degenerate electronic state. These rovibronic operators are written with the aid of a tensorial formalism derived from the one already used in Dijon in the case of molecules in a non-degenerate electronic state. Electronic operators are defined from the group theory properties. Transition moment operators are introduced in order to consider rovibronic transitions. Spectrum simulations are made thanks to a new version of the HTDS sofware [J. Quant. Spectrosc. Radiat. Transfer 66 (2000) 16] used for the calculation of rovibrational spectra.
Net charge and polarizability of zeolitic Brønsted acidic sites
2007
The interacting induced-dipoles polarization model, implemented in our program POLAR, is used for the calculation of the effective polarizability of the zeolitic bridged OH group, which results much higher than that of the free silanol group. A high polarizability is also calculated for the bridged OH group with a Si4+, in the absence of Lewis-acid promotion of silanol by Al3+. The crystal polarizability is estimated from the Clausius-Mossotti relationship. Siliceous zeolites are low-permittivity isolators. The interaction of a weak base with the zeolitic OH can be considered as a local bond. Only when cations are located in the zeolite micropore, next to tetrahedra that contain trivalent c…
On the tautomerization process of glycine in aqueous solution
2000
The experimental activation energy for the tautomerization of glycine zwitterion neutral form has been reported to be 14.6 kcalrmol. It has been generally assumed that this energy barrier is needed for proton transfer to occur. However, previous theoretical results do not support this interpretation. In the present work, we examine this question using density functional calculations, extended basis sets and a polarizable continuum solvent model. Our results suggest that the limiting step for the tautomerization process corresponds basically to H-atom reorientation in the -COOH group. This could be a general feature in the tautomerization of amino acids. q 2000 Elsevier Science B.V. All righ…
Restricted and complete-active-space multiconfiguration linear response calculations of the polarizability of formamide and urea
1991
Abstract Using the polarized basis sets of Sadlej, we have carried out multiconfiguration linear response (MCLR) calculations of static and dynamic polarizabilities of water, carbon dioxide, formamide and urea. It is found that the polarized basis sets give a good description of the polarizabilities. The uncorrelates (self-consistent field) polarizabilities are in general 10% or more lower than the experimental values. The correlation as introduced in the complete-active-space (CAS) and restricted-active-space (RAS) MCLR calculations recovers the major part of this deviation.