And polarizability of molecules

The SPARC (Sparc Performs Automated Reasoning in Chemistry) approach was introduced in the 1990s by Karickhoff, Carreira, Hilal and their colleagues [16-18]. This method uses LSER [19] to estimate perturbed molecular orbitals [20] to describe quantum effects such as charge distribuhon and delocalizahon, and polarizability of molecules followed by quanhtative structure-activity relationship (QSAR) studies to correlate structure with molecular properties. SPARC describes Gibbs energy of a given process (e.g. solvation in water) as a sum of ... 

W. Liptay, Dipole moments and polarizabilities of molecules in the excited electronic states , Reference Y I, p. 129. 

Lindsay, G. A. and Singer, K. D. (eds) (1995). Polymers for Second-Order Nonlinear Optics. ACS Symposium Series. American Chemical Society, Washington, DC Liptay, W. (1969). Angew. Chem. 81, 195 Angew. Chem. Int. Ed. Engl. 8, 177 Liptay, W. (1974). Excited States, Vol. 1. Dipole Moments and Polarizabilities of Molecules in Excited Electronic States (ed. E. C. Lim). Academic Press, New York, p. 129... 

The moments and polarizabilities of molecules can be determined by indirect means. In collision experiments, the nature of the interaction is governed by the potential energy surface, itself a function of the molecular properties of the colliding partners. Usually the potential energy is written in a multipole expansion whereby the electrical properties are displayed in the long-range terms [38]. The potential that is generated must satisfy simultaneously... 

In work discussed in this paper some fundamental differences in dipole (multipole) moments and polarizabilities of molecules in degenerate... 

The vibrational signatures are drastically modified in the nanosized particles compared to the corresponding bulk structures. These modifications are revealed by a widening and position shifts of the vibrational bands. Furthermore, the structural reconstruction at the surface of nanograins and the electron-phonon interactions play a key role on the optical and vibrational properties. In this context, spectroscopic methods such as Raman and IR are suitable tools to probe the surface reconstruction and size effects through the features of the bands related to active vibration modes. The fundamental IR absorption or Raman spectra are based on rules related to dipole moments and polarizabilities of molecules. Thus, for IR technique, when clusters or molecular complexes are considered, the intensity of their characteristic bands may be calculated according to the following formulation ... 

For computing the multipole moments and polarizabilities of molecules it has been found that calculations with the... 

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