Some Aspects of the Implementation of Scaling Quantum Mechanical Molecular Force Fields

Some features of software implementation of the Pulay scaling procedure are considered. The advantages of the single value decomposition method for maintaining well-conditionality of the scale factor determination problem are demonstrated. The necessity of using a rational number of scale factors is shown. The possibility of obtaining transferable scale factors with the Pulay method and thus predict the vibrational spectra of related compounds is emphasized.     

Fractional Hamiltonian Monodromy

We introduce fractional monodromy in order to characterize certain non-isolated critical values of the energy–momentum map of integrable Hamiltonian dynamical systems represented by nonlinear resonant two-dimensional oscillators. We give the formal mathematical definition of fractional monodromy, which is a generalization of the definition of monodromy used by other authors before. We prove that the 1:( − 2) resonant oscillator system has monodromy matrix with half-integer coefficients and discuss manifestations of this monodromy in quantum systems. Communicated by Eduard Zehnder Submitted: February 25, 2005; Accepted: November 17, 2005     

Local ν-Euler Derivations and Deligne's¶Characteristic Class of Fedosov Star Products¶and Star Products of Special Type

In this paper we explicitly construct local ν-Euler derivations , where the ξ_α are local, conformally symplectic vector fields and the are formal series of locally defined differential operators, for Fedosov star products on a symplectic manifold (M,ω) by means of which we are able to compute Deligne's characteristic class of these star products. We show that this class is given by , where is a formal series of closed two-forms on M the cohomology class of which coincides with the one introduced by Fedosov to classify his star products. Moreover, we consider star products that have additional algebraic structures and compute the effect of these structures on the corresponding characteristic classes of these star products. Specifying the constituents of Fedosov's construction we obtain star products with these special properties. Finally, we investigate equivalence transformations between such special star products and prove existence of equivalence transformations being compatible with the considered algebraic structures. Dedicated to the memory of Moshé Flato Received: 28 June 1999 / Accepted: 11 April 2002?Published online: 11 September 2002     

On variable stepsize Runge-Kutta approximations of a Cauchy problem for the evolution equation

We consider a Cauchy problem for the sectorial evolution equation with generally variable operator in a Banach space. Variable stepsize discretizations of this problem by means of a strongly A(φ)-stable Runge-Kutta method are studied. The stability and error estimates of the discrete solutions are derived for wider families of nonuniform grids than quasiuniform ones (in particular, if the operator in question is constant or Lipschitz-continuous, for arbitrary grids).     

Synthesis of benzofurans via Pd-catalyzed oxidative cyclization of 2-allylphenols

Substituted 2-methylbenzofurans were obtained from 2-allylphenols via Pd²⁺-catalyzed oxidative cyclization using Cu(OAc)₂–LiCl as a reoxidant and wet DMF as a solvent.