Search results for "init"

On finite element approximation of the gradient for solution of Poisson equation

1981

A nonconforming mixed finite element method is presented for approximation of ?w with Δw=f,w| r =0. Convergence of the order $$\left\| {\nabla w - u_h } \right\|_{0,\Omega } = \mathcal{O}(h^2 )$$ is proved, when linear finite elements are used. Only the standard regularity assumption on triangulations is needed.

Splineapproximationen von beliebigem Defekt zur numerischen L�sung gew�hnlicher Differentialgleichungen. Teil III

1980

In the first part [5] a general procedure is presented to obtain polynomial spline approximations of arbitrary defect for the solution of the initial value problem of ordinary differential equations. The essential result is a divergence theorem in dependence of the polynomial degree and the defect of the spline functions. In this second part the convergent procedures are investigated and two convergence theorems are proved. Furthermore the question is treated, whether the convergent procedures are appropriate for the numerical solution of stiff equations. The paper is finished by a convergence theorem for a procedure producing spline approximations in a natural way by the discrete approxima…

Maximale Konvergenzordnung bei der numerischen Lösung von Anfangswertproblemen mit Splines

1982

In [10] a general procedureV is presented to obtain spline approximations by collocation for the solutions of initial value problems for first order ordinary differential equations. In this paper the attainable order of convergence with respect to the maximum norm is characterized in dependence of the parameters involved inV; in particular the appropriate choice of the collocation points is considered.

NMR spectroscopy in environmental chemistry:1H and13C NMR chemical shift assignments of chlorinated dibenzothiophenes based on two-dimensional NMR te…

1999

Ab initio study of lithiated N-methylpyridones

1996

Ab initio study of halogenated diphenyl ethers. NMR chemical shift prediction

2000

Theoretical study of degenerate Boulton-Katritzky rearrangements. Semiempirical and ab initio procedures

1998

Abstract A theoretical study of degenerate Boulton–Katritzky rearrangements concerning the anions of the 3-formylamino-1,2,4-oxadiazole, 3-formylmethyl-isoxazole and 3-hydroxy-iminomethyl-1,2,5-oxadiazole has been carried out by using semiempirical MNDO and ab initio Hartree–Fock procedures. Different transition structures and reactive pathways were obtained in the two cases. Semiempirical treatment shows asymmetrical transition states and non-concerted processes via symmetrical intermediates. By contrast, ab initio procedures describe concerted and synchronous processes involving symmetrically-located transition states. Some comments and criticisms on the theoretical treatment of these typ…

Influence of Benzoannulation on the Molecular and Electronic Structures of Tetracyanoquinodimethanes

1996

The molecular and electronic structures of TCNQ and its π-extended derivatives benzo-TCNQ and TCAQ have been investigated using the semiempirical PM3 method and ab initio 6-31G* calculations. The s...

The molecular structure of N-hydroxyurea

1996

Ab initio calculations were performed on the tautomers and conformers of N-hydroxyurea using a 6-31G** basis set. The minimum-energy structures have been found and the importance of the intramolecular hydrogen bond as the stabilizing factor was pointed out. © 1996 John Wiley & Sons, Inc.

The tandem Diels-Alder reaction between acetylenedicarboxyaldehyde and N,N'-dipyrrolylmethane. An ab initio study of the molecular mechanisms

1998

Abstract An extensive exploration at RHF/3-21G and RHF/6-31G ∗ levels of the potential energy surface for the tandem cycloaddition of acetylenedicarboxyaldehyde to N,N'-dipyrrolylmethane allows us to characterize the reaction pathways and the associated stationary points. The formation of the pincer and/or domino adducts can be described as a stepwise mechanism. The first step, associated with an intermolecular [4 + 2] cycloaddition, is the rate determining step and an azanorbornadiene intermediate is obtained. The second step is an intramolecular [4 + 2] cycloaddition. The formation of the pincer adduct is the step which kinetically controls the global process, due to the low barrier heigh…