Validation of a computer-program for the interpretation of infrared spectra

The capability of a modern interpretation system for IR spectra has been tested, in which the process of structural assignment is modelled by methods of fuzzy logic. Figures of merit were generated for different interpretation algorithms. These figures of merit permit the validation as well as a comparison of independent interpretation systems. The influence of the sample preparation practice onto the information content of the resulting spectrum has been evaluated as well. Automatically generated band tables show only restricted reliability. Received: 13 February 1997 / Revised: 1 April 1997 / Accepted: 3 April 1997     

Projektive Punktskalen und Summationsformeln für Tschebyscheff-Polynome

Zusammenfassung. Mit Hilfe der projektiven Geometrie werden neuartige Summationsformeln hergeleitet, die die Tschebyscheff-Polynome und modifizierte Polynome enthalten; z. B. gilt für alle : Daraus ergeben sich wiederum interessante Summationsformeln für die Hyperbelfunktionen; es gilt z. B. für positive reelle Zahlen t: Eingegangen am 28.02.96, revidierte Fassung am 25.08.97 / Angenommen am 09.10.97     

Comparative study of the cope rearrangement of hexa-1,5-diene and barbaralane

The classical rules for Cope rearrangements predict a transition state with chair form to be favored over the boat form. On the other hand, bridged homotropylidenes, which allow only a boat-form transition state by steric reasons, have extremely low barriers. A controversy about the correct pathway and the different possible intermediates and transition states of the reaction has gone on for years. In this work, the hypersurfaces of barbaralane, in comparison with the boat- and chair-form of hexa-1,5-diene, are computed by the ab inito CASSCF (6,6)/6-31G** method starting with UMP2/6-31G** natural orbitals (NO's). All three hypersurfaces show characteristic features, and, moreover differ from each other. A hitherto undiscussed intermediate, bicyclo[2.2.0]hexane, was localized on the boat-hexa-1,5-diene pathway. So it is noteworthy that our transition state for the boat-hexa-1,5-diene does not correspond to the transition states found by other authors for this conformation. The computed enthalpies of activation of boat- and chair-hexa-1,5-diene, and barbaralane are in good agreement with the experimental data.     

Regularity of multiwavelets

The motivation for this paper is an interesting observation made by Plonka concerning the factorization of the matrix symbol associated with the refinement equation for B-splines with equally spaced multiple knots at integers and subsequent developments which relate this factorization to regularity of refinable vector fields over the real line. Our intention is to contribute to this train of ideas which is partially driven by the importance of refinable vector fields in the construction of multiwavelets. The use of subdivision methods will allow us to consider the problem almost entirely in the spatial domain and leads to exact characterizations of differentiability and Hölder regularity in arbitrary L _p spaces. We first study the close relationship between vector subdivision schemes and a generalized notion of scalar subdivision schemes based on bi-infinite matrices with certain periodicity properties. For the latter type of subdivision scheme we will derive criteria for convergence and Hölder regularity of the limit function, which mainly depend on the spectral radius of a bi-infinite matrix induced by the subdivision operator, and we will show that differentiability of the limit functions can be characterized by factorization properties of the subdivision operator. By switching back to vector subdivision we will transfer these results to refinable vectors fields and obtain characterizations of regularity by factorization and spectral radius properties of the symbol associated to the refinable vector field. Finally, we point out how multiwavelets can be generated from orthonormal refinable bi-infinite vector fields.     

Large N phase transition in the heat kernel on the U (N) group

The large N phase transition point is investigated in the heat kernel on the U(N) group with respect to arbitrary boundary conditions. A simple functional relation is found relating the density of eigenvalues of the boundary field to the saddle point shape of the typical Young tableaux in the large N limit of the character expansion of the heat kernel. Both strong coupling and weak coupling phases are investigated for some particular cases of the boundary holonomy.     

Ray-Singer type theorem for the refined analytic torsion

We show that the refined analytic torsion is a holomorphic section of the determinant line bundle over the space of complex representations of the fundamental group of a closed oriented odd-dimensional manifold. Further, we calculate the ratio of the refined analytic torsion and the Farber-Turaev combinatorial torsion. As an application, we establish a formula relating the eta-invariant and the phase of the Farber-Turaev torsion, which extends a theorem of Farber and earlier results of ours. This formula allows to study the spectral flow using methods of combinatorial topology.     

An Enumerative Geometry for Magic and Magilatin Labellings

A magic labelling of a set system is a labelling of its points by distinct positive integers so that every set of the system has the same sum, the magic sum. Examples are magic squares (the sets are the rows, columns, and diagonals) and semimagic squares (the same, but without the diagonals). A magilatin labelling is like a magic labelling but the values need be distinct only within each set. We show that the number of n × n magic or magilatin labellings is a quasipolynomial function of the magic sum, and also of an upper bound on the entries in the square. Our results differ from previous ones because we require that the entries in the square all be different from each other, and because we derive our results not by ad hoc reasoning but from a general theory of counting lattice points in rational inside-out polytopes. We also generalize from set systems to rational linear forms. Dedicated to the memory of Claudia Zaslavsky, 1917–2006 Received August 10, 2005     

Spectral action and big desert

The values of the Higgs mass are obtained for two possibilities of extending the standard model in a way compatible with the existence of a noncommutative structure at high energies. We assume the existence of a big desert between the low energy electroweak scale and the high energy scale Λ=1.1×10¹⁷ GeV, where noncommutative features become relevant. We conclude that it is extremely difficult to depart from the Higgs mass value obtained from noncommutative geometry for the standard model with three generations only.