Electric polarizabilities

In Part 2 of their paper, Hohenberg and Kohn go on to investigate the form of the functional F[P(r)] in the special cases of certain limiting charge densities. They find that F[P(r)] can be expressed in terms of the correlation energy and electric polarizabilities. 

Relations between softness, covalent bonding, ionicity and electric polarizability. C. K. Jorgensen. Struct. Bonding (Berlin), 1967, 3, 106-115 (39). 

Jorgensen CK (1976) Deep-Lying Valence Orbitals and Problems of Degeneracy and Intensitites in Photo-Electron Spectra. 30 141-192 Jorgensen CK (1966) Electric Polarizability, Innocent Ligands and Spectroscopic Oxidation States. 1 234-248... 

Jorgensen CK (1978) Predictable Quarkonium Chemistry. 34 19-38 Jorgensen CK (1966) Recent Progress in Ligand Field Theory. 1 3-31 Jorgensen CK (1967) Relationship Between Softness, Covalent Bonding, lonicity and Electric Polarizability. 3 106-115... 

The present paper is aimed at developing an efficient CHF procedure [6-11] for the entire set of electric polarizabilities and hyperpolarizabilities defined in eqs. (l)-(6) up to the 5-th rank. Owing to the 2n+ theorem of perturbation theoiy [36], only 2-nd order perturbed wavefunctions and density matrices need to be calculated. Explicit expressions for the perturbed energy up to the 4-th order are given in Sec. IV. 

A computer program for the theoretical determination of electric polarizabilities and hyperpolarizabilitieshas been implemented at the ab initio level using a computational scheme based on CHF perturbation theory [7-11]. Zero-order SCF, and first-and second-order CHF equations are solved to obtain the corresponding perturbed wavefunctions and density matrices, exploiting the entire molecular symmetry to reduce the number of matrix element which are to be stored in, and processed by, computer. Then a /j, and iap-iS tensors are evaluated. This method has been applied to evaluate the second hyperpolarizability of benzene using extended basis sets of Gaussian functions, see Sec. VI. 

TOO Schwerdtfeger, P. (2006) Atomic Static Dipole Polarizabilities, in Computational Aspects of Electric Polarizability Calculations Atoms, Molecules and Clusters (ed. G. Maroulis), Imperial College Press, London, pp. 1-32. 

Jorgensen, C.K. Electric Polarizability, Innocent Ligands and Spectroscopic Oxidation States. 

The determination of the number of the SHG active complex cations from the corresponding SHG intensity and thus the surface charge density, a°, is not possible because the values of the molecular second-order nonlinear electrical polarizability, a , and molecular orientation, T), of the SHG active complex cation and its distribution at the membrane surface are not known [see Eq. (3)]. Although the formation of an SHG active monolayer seems not to be the only possible explanation, we used the following method to estimate the surface charge density from the SHG results since the square root of the SHG intensity, is proportional to the number of SHG active cation com-... 

Sadlej, A.J. (1977) Molecular electric polarizabilities. Electric-field-variant (EFV) Gaussian basis set for polarizability calculations, Chem. Phys. Lett., 47,50-54. 

Kuwajima S, Warshel A (1990) Incorporating electric polarizabilities in water water interaction potentials. J Phys Chem 94(l) 460-466... 

Relations between Softness, Covalent Bonding, Ionicity and Electric Polarizability. Vol. 3, pp. 106—115. 

The atomic properties satisfy the necessary physical requirement of paralleling the transferability of their charge distributions - atoms that look the same in two molecules contribute identical amounts to all properties in both molecules, including field-induced properties. Thus the atoms of theory recover the experimentally measurable contributions to the volume, heats of formation, electric polarizability, and magnetic susceptibility in those cases where the group contributions are found to be transferable, as well as additive additive [4], The additivity of the atomic properties coupled with the observation that their transferability parallels the transferability of the atom s physical form are unique to QTAIM and are essential for a theory of atoms in molecules that purports to explain the observations of experimental chemistry. 

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