Calculation of Spectroscopic Properties

Spedal emphasis was placed on the calculation of spectroscopic properties and properties of distorted molecules. The potential energy function of CFF is domi-... 

Neese, F. 2003. Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds EPR and Mossbauer properties. Current Opinion in Chemical Biology 7 125-135. 

We then turn to the question of how to eliminate the spin-orbit interaction in four-component relativistic calculations. This allows the assessment of spin-orbit effects on molecular properties within the framework of a single theory. In a previous publication [13], we have shown how the spin-orbit interaction can be eliminated in four-component relativistic calculations of spectroscopic properties by deleting the quaternion imaginary parts of matrix representations of the quaternion modified Dirac equation. We show in this chapter how the application of the same procedure to second-order electric properties takes out spin-forbidden transitions in the spectrum of the mercury atom. Second-order magnetic properties require more care since the straightforward application of the above procedure will extinguish all spin interactions. After careful analysis on how to proceed we... 

The starting point for any calculation of spectroscopic properties will be an appropriate molecular wavefunction V. The property may then be computed as an expectation value... 

Calculation of Spectroscopic Properties 3.17.3 Physical Structural Methods... 

One and Two Photon Absorption, Luminescence etc. Papers primarily concerned with the calculation of spectroscopic properties closely related to the polarizability and hyperpolarizability are listed here -... 

Mackay, K. M., Mackay, R. A. (1989). Introduction to modem inorganic chemistry (4th ed.). Glasgow and London Blackie. pp. 402. Neese, F. (2003). Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds EPR and Mdssbauer properties. Current Opinion in Chemical Biology, 7, 125—135. 

Fig. 2. Absorption spectra of BChl a in petroleum ether and the Rb. sphaeroides R-26 reaction-center preparation (A) and of BChl b in ether and in the BChl b-containing Rhodopseudomonas viridis reaction-center preparation (B). Figure source (A) Reed and Peters (1972) Characterization of the pigments in reaction center preparation from Rhodopseudomonas sphaeroides. J Biol Chem 246 7148 (B) Parson, Scherz and Warshel (1985) Calculation of spectroscopic properties of bacterial reaction centers. In ME Michel-Bayerle (ed) Antennas and Reaction Centers of Photosynthetic Bacteria, p 123. Springer Verlag.

F. Neese. Quantum Chemical Calculations of Spectroscopic Properties of MetaUopro-teins and Model Compounds EPR and Mossbauer Properties. Curr. Opin. Chem. Biol, 7 (2003) 125-135. 

Alden, R.G., Johnson, E., Nagarajan, V., Parson, W.W. Calculations of spectroscopic properties of the LH2 bacteriochlorophyll-protein antenna complex from Rhodopseudo-monas sphaeroides. J. Phys. Chem. B 101, 4667 680 (1997)... 

One of the main objectives of response function theory (RFT) [1-5] has from the beginning been the calculation of spectroscopic properties. RFT can be regarded as a convenient way to reformulate time-dependent perturbation theory [6] to a form where it is particularly well suited for parametrization and implementation within approximate wavefunction/density-based approaches. RFT provides a recipe for computing the response of a given (molecular) system to an external, time-dependent perturbation... 

The reaction center of purple bacteria serves as a general model for all classes of RCs, because it was isolated as a pure protein a long time ago. Its structural and functional properties were studied in detail by biochemical and spectroscopic methods, and its structure was determined at atomic resolution by x-ray crystallography, providing a firm basis for site-specific mutations, for theoretical calculations of spectroscopic properties and of electron transfer kinetics, etc. " ... 

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