Ab initio predictions of zeolite structures and Si NMR chemical shifts

A recent shell-model potential parameterized on ab initio data is used for predicting the all-silica structures of zeolites MFI, MEI, MTW, TON, FAU and of α-quartz. Cluster models are defined around each site and the ²⁹Si NMR shielding constants are calculated by ab initio techniques (GIAO-HF). Good agreement with observed ²⁹Si NMR chemical shifts is found. Comparison is made with shifts calculated for observed structures. The structures predicted by the ab initio shell-model potential prove as accurate as the observed ones when judged on the quality of the calculated ²⁹Si NMR spectra.     

Functorial methods in the theory of group representations I

We introduce a candidate for the group algebra of a Hausdorff group which plays the same role as the group algebra of a finite group. It allows to define a natural bijection betweenk-continuous representations of the group in a Hilbert space and continuous representations of the group algebra. Such bijections are known, but to our knowledge only for locally compact groups. We can establish such a bijection for more general groups, namely Hausdorff groups, because we replace integration techniques by functorial methods, i.e., by using a duality functor which lives in certain categories of topological Banach balls (resp., unit balls of Saks spaces).This paper was written while the authors were supported by the Swiss National Science Foundation under grant 21-33644.92.     

New Interfaces for Coupling TLC with TOF SIMS

JPC – Journal of Planar Chromatography – Modern TLC - Two interfaces have been tested for coupling thin-layer chromatography (TLC) with time-of-flight secondary-ion mass spectrometry...     

Hermitian quadratic eigenvalue problems of restricted rank

We consider a quadratic eigenvalue problem such that the second order term is a Hermitian matrix of rank r, the linear term is the identity matrix, and the constant term is an arbitrary Hermitian matrix . Of the n+r solutions that this problem admits, we show at least n-r to be real and located in specific intervals defined by the eigenvalues of A, whence at most 2r are nonreal occuring in possibly repeated conjugate pairs.