Von Niessen

A. Cashes, J. Mai, W. von Niessen. A Monte Carlo study of the CO oxidation on probabilistic fractals. J Chem Phys 99 3082-3091, 1993. 

J. Mai, A. Cashes, W. von Niessen. A model for the catalytic oxidation of CO on fractal lattices. Chem Phys Lett 796 358-362, 1992. 

J. Mai, W. von Niessen. The influence of physisorption and the Eley-Rideal mechanism on the surface reaction C0-(-02. Chem Phys 156 63-69, 1991. 

V. N. Kusovkov, O. Kortluke, W. von Niessen. Kinetic oscillations in the catalytic CO oxidation on Pt single crystal surfaces Theory and simulation. J Chem Phys 705 5571-5580, 1998. 

The von Niessen localization scheme uses the delta function of the distance between... 

There is little experience with the von Niessen method, but for most molecules the remaining three schemes tend to give very similar LMOs. The main exception is systems containing both a- and vr-bonds, such as ethylene. The Pipek-Mezey procedure preserves the cr/yr-separation, while the Edmiston-Ruedenberg and Boys schemes produce bent banana bonds. Similarly, for planar molecules which contain lone pairs (like water), the Pipek-Mezey method produces one in-plane cr-type lone pair and one out-of-plane yr-type lone pair, while the Edmiston-Ruedenberg and Boys schemes produce two equivalent rabbit ear lone pairs. 

The smaller cluster ions 83", 84" and 85 + have been examined by Zakrzewski and von Niessen at the HF/6-3H-G level [82]. The lowest cationic states are predicted to be 82, and A" for 83 (Cyv), 84 (I>4h) and (Cs), respectively. The ionisation processes may result in significant structural relaxation leading to the sequence of states different from that of the vertical states. The calculated lowest adiabatic ionisation energies, using the GI method with a very large ANO basis set, are 9.53, 8.05, and 8.20 eV for 83, 84 and 85 , respectively. 

W. von Niessen, J. Schirmer and L.S. Cederbaum On a Green s Function Method for the calculation of Ionization Spectra in the Outer and Inner Valence Region., in G.H.F. Diercksen and S. Wilson (ed.) Methods in Computational Molecular Physics., D. Reidel Publishing Company, Dordrecht, pp 227—248 (1983). 

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