Configuration interaction response

Quantum Systems in Chemistry and Physics is a broad area of science in which scientists of different extractions and aims jointly place special emphasis on quantum theory. Several topics were presented in the sessions of the symposia, namely 1 Density matrices and density functionals 2 Electron correlation effects (many-body methods and configuration interactions) 3 Relativistic formulations 4 Valence theory (chemical bonds and bond breaking) 5 Nuclear motion (vibronic effects and flexible molecules) 6 Response theory (properties and spectra atoms and molecules in strong electric and magnetic fields) 7 Condensed matter (crystals, clusters, surfaces and interfaces) 8 Reactive collisions and chemical reactions, and 9 Computational chemistry and physics. 

In view of the remarkably swift development of the chemistry of sulfur heterocycles, an extension of quantum-chemical calculations to various additional physical properties as well as a more systematic approach in both experimental and theoretical studies can be expected in the near future. Even though it is not possible to put forward responsibly an optimum unique set of HMO empirical parameters, Model B (8S = 1, 3C(a) = 0.1, pcs = 0.7) may perhaps be recommended for the beginning of a systematic treatment. As for other parameters, the set given by Streitwieser4 can be recommended the value 0.5 has proved suitable for p8S. It is quite obvious, however, that such studies should develop simultaneously with application of more sophisticated methods, above all the configuration interaction method.42... 

Configuration interaction was shown to be responsible for satellite lines in XPS-spectra of alkali halides 167Z If there are other final states present in the atomic system with the same configuration, i.e. same angular momentum... 

Apart from the interest in the properties of the excited configurations themselves, their influence on the f-electrons has been studied extensively. As mentioned in the beginning of this section, mixing with excited configurations is responsible for the observed intensities of f-f transitions. This feature will be discussed in sect. 5.3.1. The influence on the center of gravity of the multiplets is also taken into account in most studies via the two-body and three-body configuration interaction parameters. 

R. Cammi and J. Tomasi, Nonequilibrium solvation theory for the polarizable continuum model - a new formulation at the SCF level with application to the case of the frequency-dependent linear electric-response function, Int. J. Quantum Chem., (1995) 465-74 B. Mennucci, R. Cammi and J. Tomasi, Excited states and solvatochromic shifts within a nonequilibrium solvation approach A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level, J. Chem. Phys., 109 (1998) 2798-807 R. Cammi, L. Frediani, B. Mennucci, J. Tomasi, K. Ruud and K. V. Mikkelsen, A second-order, quadratically... 

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