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  • Artikel: DFG Deutsche Nationallizenzen  (118)
  • 1970-1974  (118)
  • 1970  (118)
  • Computational Chemistry and Molecular Modeling  (64)
  • Engineering General  (54)
Datenquelle
  • Artikel: DFG Deutsche Nationallizenzen  (118)
Materialart
Erscheinungszeitraum
  • 1970-1974  (118)
Jahr
  • 1
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970) 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Materialart: Digitale Medien
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  • 2
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 3-3 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Materialart: Digitale Medien
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  • 3
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 2-2 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Materialart: Digitale Medien
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  • 4
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 5-32 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: The program given here assembles and solves symmetric positive-definite equations as met in finite element applications. The technique is more involved than the standard band-matrix algorithms, but it is more efficient in the important case when two-dimensional or three-dimensional elements have other than corner nodes. Artifices are included to improve efficiency when there are many right hand sides, as in automated design. The organization of the program is described with reference to diagrams, full notation, specimen input data and supplementary comments on the ASA FORTRAN print-out.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
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  • 5
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 33-43 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: In the design of a guyed mast the design specification often imposes limits on the allowable deflection of the mast under wind and other lateral loads. While the deflected form of a mast depends on many different design parameters, the guy erection tensions form one of the simplest means of controlling the lateral displacements. The paper describes a procedure for calculating these tensions in the case of a mast required to have a specified set of displacements under a given set of lateral loads. It also discusses the case where specified deflections are not to be exceeded under a number of different loading conditions.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 6
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 45-59 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: This paper is concerned with the development of a computational algorithm for the solution of the uncoupled, quasi-static boundary value problem for a linear viscoelastic solid undergoing thermal and mechanical deformation. The method evolves from a finite element discretization of a stationary value problem, leading to the solution of a system of linear integral equations determining the motion of the solid. An illustrative example is included.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 7
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 61-71 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: The transient field problem of the type encountered in heat conduction problems is formulated in terms of the finite element process using the Galerkin approach. Curved two-dimensional and three-dimensional, isoparametric elements are used in a time-stepping solution and their advantages illustrated by means of several examples.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 8
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: The proposed finite element model is based on separate assumptions of interior and interelement displacements and on the assumed boundary tractions of each individual element. The associated variational functional for this model is presented. This method has the same merits of the assumed stress method (References 3 and 4) in that a compatible displacement function at the interelement boundary can be easily constructed, while it can easily be used for shells with distributed loads.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 9
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 117-131 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A numerical method for the analysis of field problems is described. The algorithm is based upon the generalized Betti-Maxwell theorem. Using a set of known solutions to problems with similar boundary conditions produces a set of ‘integral’ equations for the required solution. Using any convenient numerical integration formula reduces the problem to the solution of a set of simultaneous algebraic equations. The accuracy of the solution depends upon the accuracy of the integration formula as applied to the problem under consideration and is independent of the known auxiliary solutions. The method is described in detail as applied to harmonic problems.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 10
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 85-98 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: Considerable attention has been devoted in the literature on numerical methods towards securing energy convergence of solutions for, say, linearly elastic plate bending problems. Although energy convergence is necessary it by no means follows that the derived bending moments and shearing forces converge uniformly at a given point and it is this kind of feature which the engineer is really seeking.This question is examined in the context of a problem which is of particular interest to the civil engineering field and concerns the bending of a square plate under uniformly distributed load; the plate has simply supported edges and contains a central square hole with free edges. The solution to this multiply connected and mixed boundary value problem is obtained through a recently developed modification to the Rayleigh-Ritz method which has very general application and renders the solution mathematically valid up to the internal corner points where the bending moments are singular. Use is made of triangular equilibrium finite elements in conjunction with continuous eigenfunctions. Although it is already known that the order (i.e. the eigenvalue) of the singularity at the internal corners is available by inspection, it is an interesting feature of the present solution that a good approximation to the amplitude is also obtained by an inspection of the finite element results.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 11
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 99-116 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: The convergence rates of eigenvalue solutions using two finite plate bending elements are studied. The elements considered are the well-known 12 degree of freedom, non-conforming rectangular element and the 16 degree of freedom, conforming rectangular element. Three problems are analysed, a square plate simply supported on two opposite sides with the other two sides clamped, simply supported, or free. Closed form, finite element solutions for these problems are obtained by using shifting E-operators.With few exceptions, eigenvalue solutions found with the non-conforming element converge from below the exact answers at an asymptotic rate of n-2, where n is the number of elements on a side. However, since the array size needed for such convergence is very large, little can be said about the convergence rates for practical arrays. The conforming element solutions converge from above at an asymptotic rate of n-4. A comparison of the errors involved in using these two elements shows that the conforming element is far superior to the non-conforming element.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
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  • 12
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 145-146 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Materialart: Digitale Medien
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  • 13
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970) 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 14
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 146-147 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Materialart: Digitale Medien
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  • 15
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 133-144 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: This paper presents a labour-saving method of discretizing irregular and inhomogeneous two-dimensional continua into triangular elements. The method uses a magnetic pen to record node point data and a computer program to generate element data. This technique eliminates the tedium in the manual generation of data and the delay due to mistakes which would otherwise arise frequently for a complex mesh.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
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  • 16
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 151-157 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A finite element formulation which includes the piezoelectric or electroelastic effect is given. A strong analogy is exhibited between electric and elastic variables, and a ‘stiffness’ finite element method is deduced. The dynamical matrix equation of electroelasticity is formulated and found to be reducible in form to the well-known equation of structural dynamics, A tetrahedral finite element is presented, implementing the theorem for application to problems of three-dimensional electroelasticity.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 17
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 175-188 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A numerical method is presented for the solution of the radially symmetric heat conduction problem in a melting sphere. The method employs the embedding technique; this permits the solution to be written in the form of an ordinary integro-differential equation which is readily solved numerically by means of a forward integration scheme. The accuracy of the method is briefly discussed and numerical results for both constant and variable heat inputs are presented.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 18
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 159-174 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: This paper is concerned with the development of general discrete models for the analysis of boundary-value problems in the first strain-gradient theory of elasticity. Extensions of the finite element method are constructed for this purpose, and general equations of motion are derived for finite elements of a class of micro-polar materials which are characterized by strain energy functions involving strains and second gradients of strains or displacements. The notion of generalized nodal doublets is introduced. The problem of a composite consisting of a strain-gradient sensitive microlayer embedded between semi-infinite bodies is examined as an example problem. Some of the results are compared with available exact solutions.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 19
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: Methods for the analysis of complex, highly redundant structures subjected to intermittent loads causing biaxial membrane stress and stress reversal into the plastic range are presented. The Bauschinger effect in multi-axial stress is taken into account by the use of Ziegler's modification of Pragers kinematic hardening theory. The implementation of this plasticity theory in the discrete element methods involves the application of the loading in small increments. A linear relationship between increments of plastic strain and of stress, arising out of the theory, is used in conjunction with a linear matrix equation that governs the elastic behaviour of the structure. In the latter equation, plastic strains are interpreted as initial strains. A solution to the linear matrix equation, expressed in terms either of stress or of total strain, may be obtained by utilizing one of two alternative procedures. The methods are capable of treating materials which exhibit elastic-plastic behaviour involving ideal plasticity, linear or non-linear strain hardening, or limited strain hardening. Application is made to several representative structures. Comparison of some of the results with existing test data for both monotonic and reversed loading shows good correlation.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 20
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 221-228 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A general digital computer method based on a Sturm sequence procedure is described for determining the natural frequencies and associated modes of undamped free vibration of frames and other structures whose stiffness and mass matrices are of band form. A program which uses the method for the analysis of plane multi-storey building frames is outlined, and numerical results are presented for a simple test case and for a 19-storey frame.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 21
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 207-219 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A newly developed numerical Laplace transform inversion technique is described. A derivation of the method, termed the ‘multidata method’, is presented along with a description of a similar collocation method. Similarities and differences between the two numerical methods are described and discussed. Results of parameter studies of both methods are presented which demonstrate the sensitivity to error displayed by the collocation method and the magnitude of the improvement in accuracy obtainable with the multidata method as compared with the collocation method, especially when errors exist in the function to be inverted.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 22
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 229-241 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: In this study, finite element solution procedures are developed for an elastica problem of inextensible beams. The element stiffness matrices are obtained by using Galerkin's method. Results of a numerical example compare reasonably well with those obtained by using the elliptical integral.Extensions of this research are currently being made to include membrane effects of beams and to develop plate element stiffness matrices for elastica problems of plate structures.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 23
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 243-252 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: This report summarizes an experimental application of the finite element approach to two-dimensional inviscid fluid flow.The method results in a matrix equation relating the vector of velocities at the nodal points with the vector of singularities. The singularities, which are concentrated at the nodes, consist of a source and a vortex.On solution of this equation (defining the flow in the region), boundary conditions must te stipulated. This usually involves setting the internal singularities to zero and making certain modifications ro those lying on the boundary of the region.Some results of the application to a particular problem are included in the paper.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 24
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 253-257 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: Some typical results of an extensive series of evaluations of parallelogram-shaped plate bending elements with increasing levels of sophistication are presented. It is shown that, contrary to experience in other fields of stress analysis, this sophistication does not lead to striking improvements in accuracy in the solution of simple rectangular and skew plate problems. A computational procedure is described whereby stiffness matrices may be automatically generated from the minimum of input data specifying the displacement modes prescribed for the element.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 25
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 259-264 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A conforming plate bending solution using simple polynomial deflection functions of third-degree inside each triangular element is presented. In order to avoid normal slope discontinuities along the sides of the elements, the plate displacement parameters are subjected to ‘slope continuity conditions’ acting as constraints to the minimum potential energy problem. This is then solved by the classical method of Lagrange introducing multipliers as new auxiliary variables. If a special variational formulation of the problem is used, it can be shown that the Lagrangean multipliers are generalized stress parameters. The suggested solution is therefore basically a ‘mixed’ solution, the unknown variables of the problem being both displacement and stress parameters. Several numerical results are presented.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 26
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 265-275 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: Approximate formulations of non-uniform beam element stiffness matrices for dynamic and elastic instability analysis are derived. Displacement functions for the uniform beam segment are employed in this development. Moment of inertia and area of the element are prescribed by arbitrary powers of the axial co-ordinate. Numerical results are obtained and compared with both analytical solutions and numerical solutions based upon stepped representations using uniform section elements. The significance of the inclusion of taper considerations within individual elements upon solution accuracy and convergence characteristics is also examined. This subject problem and solution approach demonstrates that the upper bound character of minimum energy solutions may be difficult to exploit under practical circumstances.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 27
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 277-282 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: This article describes-a new method, suitable for use on a digital computer, for evaluating the singular double integral of Hayes which determines the transonic wave drag of a slender body. Comparison with known exact results and with an earlier computer program described by Eminton shows the present method to be accurate as well as economic in computer time.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 28
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 283-293 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: The complementary variational principle has been used to derive the differential equations and the associated boundary conditions of the vibrating plate in terms of bending moments. It is shown that in this formulation, the plate possesses an infinite number of zero frequency modes in which the plate remains in a state of constant strain under a set of self-equilibrating bending moments. In applying the Rayleigh Ritz procedure for the non-zero frequency modes of the plate, it is shown that it the assumed functions are orthogonal to only a finite number of zero frequency modes, then one may obtain frequencies which are lower than the true frequencies of the plate. An iliustrative example is given in the paper.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 29
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Materialart: Digitale Medien
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  • 30
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 299-299 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Materialart: Digitale Medien
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  • 31
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 301-303 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Materialart: Digitale Medien
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  • 32
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970) 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Materialart: Digitale Medien
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  • 33
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 307-310 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: Convergence of a finite element procedure for the solution of the fourth-order equations is proved. A generalization of this result is mentioned and some remarks concerning the numerical results obtained at the Computing Centre of the Technical University in Brno are given.
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  • 34
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 311-333 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: Digital filters are finding wide applications in signal processing aspects of such fields as engineering, geophysics and biosignal analysis. The design of a digital filter and its realization with near minima computer word length are two problems which can be solved by computer-aided design techniques In this paper, the automated design of the initial filter (recursive type) only is considered. Both of the basic design methods - the direct and indirect approaches - have been analysed, and compute programs have been written to implement the various design techniques. The present program are limited to the design of flat loss type filters specified by their gain rather than their phase character istics. although provision has been made to allow for other types of design in the indirect approach Design examples are given, and the results analysed with a view to the suitability and limitations of the different design techniques.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
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  • 35
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 353-361 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: This paper demonstrates the applicability of general non-linear programming methods to the solution of buckling problems. The minimum energy formulation of the buckling condition is shown to yield an unconstrained non-linear programming problem, for which several numerical methods of solution are readily available. Some of these methods are discussed and numerical results are presented for stiffened plates with in-plane as well as lateral loads.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 36
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 335-352 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: Stiffness matrices are formulated for the torsional and lateral stability analysis of structures composed of flexural members by the matrix displacement method. The formulations are based upon approximate displacement fields which represent the action of the element in simple flexure. Example problems, for which exact solutions are known, illustrate the accuracy and convergence characteristics of the derived formulations.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 37
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 363-385 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A solution has been formulated, which allows one to analyse all the major performance characteristics in a chain of impacting elastic ‘rods’. By allowing one end of the elastic chain to impact against a surface which resists penetration according to a specified penetration law it is possible to analyse the impact system of a variety of mechanical devices such as percussive tools and squeeze film dampers. Virtually, unlimited variety in the number and geometry of the impacting rods, and virtually unlimited complexity in the form of the reaction of the terminal face is permitted. A computer program for treating one or two elastic rods has been developed. The program prints out all important stresses as well as the stress history at several selected points. It also prints out the depth of penetration, the energy transferred from rod to rod, the overall energy transfer into the receiver, rebound velocities and times of separation between rods and between rod and 4receiver. Agreement with exact solutions and experiments is demonstrated.
    Zusätzliches Material: 14 Ill.
    Materialart: Digitale Medien
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  • 38
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 387-395 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A technique of differential displacements is presented whereby problems involving elastic contact are solved by the finite element method. The technique is applied to axisymmetric situations in which statically indeterminate conditions occur and is shown to provide a means for resolving these conditions in terms of contact stresses. Three typical engineering problems are analysed to demonstrate the technique in cases where body forces, thermal gradients and external applied forces are acting.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 39
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 415-418 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: Recent advances in finite element techniques have enabled full three-dimensional stress analyses to be undertaken. Economy and accuracy can only be achieved simultaneously if the characteristics of the element are understood. Preparatory work is described in which suitable pitching and disposition of brick-type elements are established for the analysis of cylinders.The information derived is put to use in the analysis of a cylinder-cylinder intersection. A favourable comparison is made with an independently computed solution.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 40
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 397-414 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: The velocity field of a semi-contained turbulent jet, as constructed by Abramovich, is used to arrive at the temperature distributions in the initial region of a turbulent flow film cooling situation taking into account both the development of the jet boundary layer and the wall boundary layer. After suitable profiles of eddy thermal conductivity are established, a finite difference form of the thermal energy equation is derived, shown to be unconditionally stable, and solved numerically with the aid of an IBM System 360 computer to yield the temperature distributions. Wieghardt's parameter for collapsing the temperature profiles onto a single curve in film cooling situations, when suitably modified, also collapse the analytical results to essentially a single curve even as near as 2·7 slot heights from the injection point, thus verifying the temperature similarity in film cooling which has been experimentally observed even very near the injection point. Results in graphical form are presented which allows one to construct the actual temperature profile for a fairly wide range of the relevant parameters.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
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  • 41
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970) 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 42
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 453-454 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 43
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 419-451 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A general formulation for the curved, arbitrary shape of thick shell finite elements is presented in this paper along with a simplified form for axisymmetric situations. A number of examples ranging from thin to thick shell applications are given, which include a cooling tower, water tanks, an idealized arch dam and an actual arch dam with deformable foundation.A new process using curved, thick shell finite elements is developed overcoming the previous approximations to the geometry of the structure and the neglect of shear deformation.A general formulation for a curved, arbitrary shape of shell is developed as well as a simplified form suitable for axisymmetric situations.Several illustrated examples ranging from thin to thick shell applications are given to assess the accuracy of solution attainable. These examples include a cooling tower, tanks, and an idealized dam for which many alternative solutions were used.The usefulness of the development in the context of arch dams, where a ‘thick shell’ situation exists, leads in practice to a fuller discussion of problems of foundation deformation, etc., so that practical application becomes possible and economical.
    Zusätzliches Material: 25 Ill.
    Materialart: Digitale Medien
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  • 44
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 45
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 495-507 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A finite element method to determine unsteady aerodynamic influence coefficients, consistent with the stiffness and inertia properties of a lifting surface in supersonic flow, is described. This is basically a kinematic method, which reduces the dynamical equations of a non-conservative system to a simple and elegant form. It is illustrated by application to a delta wing using triangular elements to calculate steady and unsteady lift and moment coefficients. Throughout the calculations only a coarse grid system has been employed and the answers have been compared with available results.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 46
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 509-522 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A simple program carrying out various vector operations in two- or three-dimensional spaces is presented. The listings are given in A.S.A. FORTRAN IV. The program is of particular application in various forms of three-dimensional and shell analysis as it can create and transform locally orthogonal co-ordinates, etc. While these applications motivated its design, it is of very general use one such application is illustrated by applying the program to general perspective projection.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 47
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 523-533 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A procedure is presented for the automatic renumbering of network type equations prior to solution by sparse matrix techniques. The method takes an arbitrary input sequence and creates an order which makes possible solution of complex network systems by reducing demand for computer storage and time.Examples are presented to demonstrate the procedure in action and show that, even in cases where the system has been carefully numbered, considerable improvement can be achieved. The procedure is also applicable to band matrix solution techniques.
    Zusätzliches Material: 6 Ill.
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  • 48
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 563-577 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: This paper deals with solving two-dimensional variational problems of second- and third-order by the finite element method. To each meshpoint are associated three or six basic functions of class C1 or C2. The expression of the admissible functions on a triangular and rectangular element are given here in a general form which is specially suitable for computation.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 49
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 535-549 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: The eigenvalue method is well-known as an aid to the solution of a wide range of engineering problems. In power system analysis it has relevance to travelling wave phenomena,1 sensitivity and dynamic stability in synchronous multimachine2 systems, critical speed calculation, vibration of structures and other related topics. The method of numerical solution of eigenvalues depends on the size and nature of the problem and often where large matrices are involved presents great difficulties.This paper describes in detail the application of the escalator method and diakoptics to large eigenvalue problems. The escalator method is a well-established one which consists of a systematic way of escalating from a 2 × 2 matrix up to any desired order in steps of one row and column at a time. The diakoptical method reduces computer storage, calculation time and improves accuracy. This results in the more economical solution of large and complicated problems which cannot be conveniently solved by any orthodox method. The paper deals with problems of degeneracy and means of overcoming these by simple routine processes. It concludes by indicating the particular advantages of the method and its usefulness for a wide variety of general engineering problems.
    Zusätzliches Material: 3 Ill.
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  • 50
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 597-600 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: In any mesh, rules exist that interrelate the number of internal and external sides, vertices, etc. and the total number of elements. These are given explicitly for plane meshes of triangles and quadrilaterals, and for solid meshes of tetrahedra and cuboidal elements. The method is quite general and discovers all such independent rules that exist. Thus, for a plane mesh of T elements having Vi internal and Vb boundary vertices and Si internal and Sb boundary sides, then \documentclass{article}\pagestyle{empty}\begin{document}$$\begin{array}{l} T = \frac{1}{3}\left({S_b + 2S_i} \right) = V_b + 2V_i + 2H - 2\quad{\rm (for\,triangular\,elements)}\\ T = \frac{1}{4}\left({S_b + 2S_i} \right) = \frac{1}{2}\left({V_b + 2V_i} \right) + H - 1\quad{\rm (for\,quadrilateral\,elements)} \\ \end{array} $$\end{document} where H is the number of internal boundaries (holes) there might be. For solid meshes, these two-dimensional equations relating elements to sides generalize to \documentclass{article}\pagestyle{empty}\begin{document}$$ \begin{array}{l} T = \frac{1}{6}\left({F_b + 2Fi} \right){\rm\quad (for\,cuboid\,elements)} \\ T = \frac{1}{4}\left({F_b + 2Fi} \right){\rm\quad (for\,tetrahedral\,elements)} \\ \end{array} $$\end{document} where there are Fb boundary and Fi internal faces. Unfortunately, there is no direct generalization of the two-dimensional equations relating vertices and elements: it is only possible to do this by including the Ei internal and Eb boundary edges: \documentclass{article}\pagestyle{empty}\begin{document}$$ \begin{array}{l} T = \frac{1}{8}E_b + \frac{1}{2}\left({E_i - V_i + H - h - 1} \right){\rm\quad (for\,cuboid\,elements)} \\ T = \frac{1}{3}E_b + E_i - V_i + H - H - 1{\rm\quad (for\,tetrahedral\,elements)} \\ \end{array} $$\end{document} where there are H through holes and h cavities.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 51
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 459-476 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: The stiffness equation is derived for curved elements of orthotropic axi-symmetric thin shells, and equivalent applied loads are found for shells subjected to initial strains, applied surface loads and body forces. The Lure approximation of thin shells and displacement field approximation by polynomials of arbitrary degree are included in the formulae derived.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
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  • 52
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 477-494 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A computational procedure based on gradient iterative techniques is proposed for the solution of large problems to which the finite element method is applicable. In linear problems the procedure can be used either for solving the set of algebraic equations or for the complete inversion of the matrix of coefficients. Special attention is focused on the practical aspects of the procedure concerning its realization on the digital computer.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 53
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 551-561 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A novel integral equation technique is employed for the analysis of dynamic stability problems. The governing equation of the linearized parametric resonance problem is transformed into an integral equation. The kernel of the integral equation is computed as the influence function for the deflection and/or bending moment of a corresponding beam.The highest derivative of the governing function (in our case fourth derivative of the displacement function) is chosen as the basic unknown. Using the formal analogy with the differential equation of the beam flexure this highest derivative is comprehended as some unknown transverse ‘load’. The distribution of this ‘load’ is a priori assumed to be polygonal. Using elementary methods of structural analysis, the displacements due to the assumed ‘load’ are determined. These displacements, arrayed into a square matrix, approximate the kernel of the governing integral equation.The subsequent procedure via Hill's determinant is a conventional one. The results prove to be accurate enough even for a very modest number of points of integration. This reflects the fact that the method is based on numerical integration rather than on numerical differentiation.
    Zusätzliches Material: 3 Ill.
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  • 54
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 2 (1970), S. 579-595 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: The feasibility of achieving a preassigned stress state by changing the stiffness of determinate and indeterminate pin connected structures is presented. A new force method with all element forces (or stresses or areas) as independent variables is developed. The possibility but futility of getting the element areas by inverting and pre-multiplying the coefficient matrix with the external load vector when areas are chosen as variables is shown. The relationship existing between the compatibility equations and the plastic strength of pin connected structures is illustrated. Possible design methods for trusses under single or multiplicity of load conditions, the design of truss geometry and the relations between fully stressed and minimum weight structures are examined and illustrated through several examples.
    Zusätzliches Material: 11 Ill.
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  • 55
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 57-72 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The polarization of closed shells in an alternant radical due to the field of its unpaired electron is discussed. It is shown that the Hartree-Fock solution is unstable relative to a small perturbation caused by polarization of closed shells in a long polyene radical. Its ground state is found to be antiferromagnetic with a forbidden zone in the spectra of one-particle excitations.
    Zusätzliches Material: 1 Tab.
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  • 56
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 73-87 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The electronic structure of the benzyl radical in its ground state has been computed using a model Hamiltonian due to Pariser-Parr with full configuration interaction as well as with different truncated configurational sets built on SCF open-shell orbitals. The correlation energy corresponding to this model was found to be equal to -0.929722 eV. With the singly excited configurations only 18% of this energy is taken into account. By extending the basis to include the doubly excited configurations one can account for 94% of the correlation energy. An analysis of the accuracy of the proton hyperfine splitting calculation caused by inaccurate computation of the wave function is given. If only singly and even doubly excited configurations are taken into account one cannot hope to obtain splittings with an accuracy of more than 0.5 g. Inclusion of triply excited configurations lowers this error by one order. In addition, the use of the simple McConnell relation may lead to an error in splitting calculations of no less than 1.5 g.
    Zusätzliches Material: 9 Tab.
    Materialart: Digitale Medien
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  • 57
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 89-95 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Self-consistent perturbation theory is introduced to facilitate making small, simultaneous variations in orbital exponents. This is accomplished by interpreting these variations as perturbations on the quantum mechanical system. The minimum-energy condition yields a set of linear equations for the desired exponential corrections.
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  • 58
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 121-121 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 59
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 397-411 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We describe the correlation diagram of a linear crystal, in the traditional framework of the vibronic coupling. All lattice normal modes, except the symmetrical mode, are coupled to the excitation transfer. We therefore propose an iterative method, where every mode “sees” an effective coupling arising from the interaction of the other modes with the electronic excitation. This method is applied to a simple case (the pentamer) and the results are compared with the exact solution. In the weak coupling case this procedure gives the vibronic band structure and in the strong coupling case, the electronic band accompanied by vibrational excitations. These results show that the method employed represents an interpolation approach.
    Zusätzliches Material: 4 Ill.
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  • 60
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 487-501 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Wave functions expressed as antisymmetrized products of strongly orthogonal geminals have been evaluated for H2O, NH3 and CH4. The geminals have been expressed as linear combinations of 2 × 2 detors constructed with localized SCF-MO's. Several ground state observables have been computed together with the electric polarizabilities and magnetic susceptibilities. In addition, a configuration interaction calculation limited to all possible double group excitations has been carried out.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 61
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 545-559 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Successive partitioning technique, when based on a modified bordering method for solving a system of linear equations and a relation for the inverse of a partitioned matrix leads to Feenberg's perturbation theory. This sheds light on the properties of the expansion, its bracketing properties and the nature of the “counting operators” used sometimes in this connection.
    Materialart: Digitale Medien
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  • 62
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 603-612 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Li2 molecule is treated both with the method of moments and with the method of energy variation for the following distances of the nuclei R = 2aH, 4aH, 6aH, 8aH and 10aH. The calculations have been performed with the Hartree-Fock method (HF) and with the method of pseudo-potentials (PSP). The results show that the HF method and PSP method lead practically to the same result. This may be important in the treatment of more complicated molecules.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 63
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 173-189 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Further energies for types of N2O4 valence structures (or valence formulae) are reported. The results indicate that two sets of formulae might give satisfactory distributions of the mobile σ-electrons. These are (i)Resonance between covalent and ionic formulae ((B) and (D) of Part II[8]);(ii)A non-paired spatial orbital formula ((F) of Part II [8]).One estimate of the σ-bond order for the NN bond is 0.4-0.5. For this, (i) is to be preferred, because it involves a much lower energy than (ii). But should the order be about 0.7, the energies of (i) and (ii) are similar, and both descriptions are satisfactory.The ionic formula of (i) involves non-localized bonding for the NO2+ moiety. It may be replaced by a formula with localized bonds, and an almost identical energy.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 64
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 257-270 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The problem of upper and lower bounds to the first few eigenvalues of a very large or infinite tridiagonal matrix H is studied. Those eigenvalues of a comparison-matrix Mn which are lower than a characteristic limit, together with the corresponding eigenvalues of the variational matrix Hn are shown to bracket exact eigenvalues of H. Mn differs from Hn only in the last off-diagonal element and is easily obtained from H. Sufficient conditions for lower bounds are based on a low estimate of the characteristic limit. For increasing dimensions n, the lower bounds approach the exact eigenvalues from below. As a numerical illustration, brackets to the known eigenvalues of the harmonic oscillator with a linear perturbation are calculated.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 65
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 271-287 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Using the criterion for maximizing the projection of localized bond orbitals onto the space spanned by the occupied MO's, a method for constructing hybrid orbitals of a molecule is described. For illustration purposes the method is applied to single-determinant closed shell wave functions, calculated by means of ab initio and semiempirical procedures, for the molecules of methane, acetylene, ethylene, ethane, propylene, butadiene, ammonia and hydrogen cyanide. The predictions of hybridization are briefly discussed.
    Zusätzliches Material: 6 Tab.
    Materialart: Digitale Medien
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  • 66
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 333-335 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The extended method of calculation has been applied to calculate the inter-level differences of the shell of 3d-electrons in the iron group atomic system. The hydrogen-like radial orbitals have been used. The results are compared with those obtained by ordinary methods of calculation as well as with experimental data.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 67
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 347-353 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The charge on each atom of some ethers and chloro-substituted ethers, their dipole moments and the quadrupole coupling constants of the chloroethers have been calculated with the method suggested by Del Re. There appears to be an intimate connection between the charge density on the oxygen atoms and the capacity of forming hydrogen bond.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 68
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 203-215 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio molecular orbital calculations of the electronic structure of the sulphate ion have been performed in which three Gaussian-type functions are used to simulate each member of a minimal basis of Slater-type orbitals. Comparative calculations on H2S show that such a basis excellently reproduces the properties of the valence electrons given by calculations in a Slater basis. The expansion of the basis by the addition of sulphur 3d orbitals results in a large decrease in the molecular energy (1 a.u.) and has a pronounced effect on the ordering and energy of the molecular orbitals. The results of a number of semiempirical schemes are discussed in the light of these results.
    Zusätzliches Material: 7 Tab.
    Materialart: Digitale Medien
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  • 69
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 297-313 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A practical method for finding multi-configurational SCF wave functions is proposed. The basic equation is equivalent to the Brillouin theorem; comparison with the usual SCF equations obtained through effective hamiltonians gives an interpretation of the offdiagonal Lagrange multipliers. Numerical applications to Formaldehyde in a minimum Slater-type orbital basis with four different variational wave functions are reported. The molecular orbitals found in these calculations are localized on the chemical bonds. The largest contributions to the energy are obtained from π-π and dispersion-type σ-π correlation.
    Zusätzliches Material: 7 Tab.
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  • 70
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 341-341 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 71
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 341-342 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 72
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 413-425 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Fifth-rank molecular polarization tensors are discussed in terms of their tensor group which includes both the spatial symmetry and the permutation symmetry of the suffixes. This latter may be described by certain four-dimensional point groups, which in the nontotally symmetric cases may be projected into three-dimensional space. The study leads to a determination of the number of independent components of these tensors and a discussion of the types of phenomena which they may be expected to produce.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 73
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 431-450 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A one-centre CI wave function for HeH+ reported by Stuart and Matsen for 0.1 ≤ R ≤ 5.0 has been analysed in detail from the viewpoint of molecular formation. Further, by means of a natural orbital analysis, it was possible to obtain some measure of the electron correlation contained within such wave functions for various R values. These effects were illustrated by means of a series of difference maps for the electron density. One- and two-particle expectation values were obtained as a function of R. Thus, it was possible to study several aspects of the influence of the proton on the electron charge cloud as we pass from He through to the united atom Li+. The occupation numbers within the natural expansions were compared with those which arise from a similar analysis of a two-centre wave function for HeH+. The “character” of such wave functions for HeH+, and also for He and Li+, were analysed and compared.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 74
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 465-486 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The quadrupolar and octupolar distortion of the ions in the He-sequence caused by an external electro-magnetic field has been studied by a variation-perturbation method in the Hartree-Fock scheme. For certain frequencies singularities appear in the response of the system to the perturbation. Approximate representations for the excited d and f states have been obtained from a study of these resonances. Such a perturbation calculation has the advantage that representations of the different excited states are obtained independently. The orthogonality to all the lower lying levels of the same symmetry is not required. The only source of inaccuracy implicit in the procedure lies in the improper consideration of the inter-electronic interaction. This is corrected for by an independent calculation, which is again formulated in terms of a perturbation treatment. The resulting wave functions for the excited states are accurate in the Hartree-Fock model. Expectation values of several operators have been calculated with these corrected wave functions.
    Zusätzliches Material: 1 Ill.
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  • 75
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 541-543 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
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  • 76
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Z-expansion of two-electron systems is analyzed with the Padé technique with emphasis on establishing analytical properties of the function E(Z) formally associated with the power series expansion. The concept of critical point in this connection is stressed. For this sequence it occurs at Zc = 0.911246 with E(Zc) = -0.415184. The structure of E(Z) for Z 〈 Zc is investigated.The use of Padé approximants to extrapolate values of electron affinities is emphasized.
    Zusätzliches Material: 1 Ill.
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  • 77
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 613-623 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Schrödinger equation for helium is written as a generalized eigenvalue equation and this is solved perturbatively for the ground state. The zero order equation is taken to be that of a “six-dimensional hydrogen atom” since, in generalized eigenvalue form, this has a discrete spectrum. Although the zero-order wave function is very poor and gives only 86% of the energy the perturbation procedure is able to improve this to 99% through third-order.
    Zusätzliches Material: 2 Tab.
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  • 78
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 1-3 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A perturbation variation treatment of two-electron atoms using exp (-αr〈 - βr〉) as the zeroth order wave function is presented. The parameters α and β are variationally determined and the results are compared with the “physical” choice α = Z, β = Z - 1, and with Z-1 theory. The energy is given through fifth order in the perturbation.
    Zusätzliches Material: 1 Tab.
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  • 79
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A multi-configuration LCAO-MO approach using a π-bond order-bond length linear relation is introduced to predict the geometrical structures for the electronic ground and excited states of unsaturated hydrocarbons. The procedure is designed to include configuration interaction in each iterative computation where the π-electron approximation is employed under the Pariser-Parr type semi-empirical treatment.The π-bond order-bond length relation is determined as rpq = 1.523 - 0.193Ppq, when the bond lengths of ethylene, benzene and naphthalene are used and the groundstate functions including the singly and doubly excited configurations are taken into account to obtain the bond orders Ppq.The iterative calculation is applied to the ground state and the two lowest excited states of the benzene anion in both D6h and D2h molecular geometries. The geometrical structures and the π-electron energies are computed for the ground and excited states of the anion; for the latter, two types of configuration species are used. It is found that the first lowest excited state is not subjected to the Jahn-Teller effect and the calculated excited state energies do not agree with the observed values (c. 1.0 ∼ 2.5 eV higher than the observed values). The latter point is discussed in detail. It is also found that the resultant ground state energy depression due to configuration mixing is not very large and the two types of configuration species used give different CI effects on the energy levels of the two lowest excited states of the anion.Finally, the stabilization energy due to the Jahn-Teller distortion is estimated for the ground state of the anion.
    Zusätzliches Material: 4 Ill.
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  • 80
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 625-630 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Extended Gaussian orbital basis set calculations have been carried out on an assumed staggered and eclipsed classical geometrical configuration of C2H5+. The best total energies obtained for these geometries were -78.170692 a.u. and -78.170674 a.u. respectively, corresponding to a barrier to internal rotation of 1.8 × 10-5 a.u. or 11 kcal/mole. An analysis of the charge density matrix indicates that charge is distributed in these molecules in a manner consistent with the concept of hyperconjugation.
    Zusätzliches Material: 3 Tab.
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  • 81
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 631-631 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 82
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 337-339 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 83
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 84
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 365-387 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The utility of the separated electron pair (SEP) model (strongly orthogonal geminals) is examined quantitatively, for pyramidal and planar nuclear configurations of the NH3 molecule. The best SEP wave function computed for each species is capable of recovering about half of the correlation energy obtained by a fairly accurate configuration interaction (CI) calculation, (corresponding to roughly 25% of the total molecular correlation energy). It is illustrated that the model can be systematically extended with only a modest effort to yield more accurate results (about 40% of the total correlation energy). The fact that the corrections to the SEP model have a simple physical interpretation suggests that this model may be a useful starting point for “brute force” CI calculations on larger chemical systems.
    Zusätzliches Material: 23 Tab.
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  • 85
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 86
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 451-452 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 87
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 503-518 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio calculations using a small Gaussian basis set, including 3d orbitals on the sulphur atom, have been performed on the fluorosulphate radical and the related ions SO3F+ and SO3F-. A new SCF procedure is described and applied to the open shell cases discussed here. The results are compared with recent CNDO calculations and with the experimental transition energies of the radical.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
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  • 88
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 519-527 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Polikanov's perturbation method for the solution of the radial Schrödinger equation is shown to be equivalent to the usual Rayleigh-Schrödinger method but with full normalization instead of intermediate noralization. The energy corrections are shown to be the same to all orders. The computational advantages of Polikanov's method are discussed. The method is illustrated by considering the two-electron ions in the Hartree-Fock approximation.
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  • 89
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 533-539 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A mathematical model of a molecule is proposed. The electronic structure is described using a molecular orbital wave function constructed from a small number of spherical Gaussians with optimized parameters. The models exhibit the desirable properties of numerical stability, objectivity and transferability. Results are given for CH4, C2H6, cyclo-propane, H2O, CH2O and C2H4. They can be given a chemical interpretation in terms of chemical bonds, lone pairs and atomic cusps.
    Zusätzliches Material: 6 Tab.
    Materialart: Digitale Medien
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  • 90
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A group-theoretical method for determining the permitted states of polyatomic molecules, proceeding from given atomic states in which the spin-orbit interaction has been taken into account, is proposed.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 91
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 127-138 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Self-consistent pseudo-eigenvalue equations are explicitly derived for the iterative extended Hückel method with use of the minimum-energy criterion. It is shown that inclusion of the overlap matrix in the iterative procedure gives equations that are too complicated for the simple model under consideration. An expression for the total energy is derived, and it is shown that if the eigenvalues of the pseudo-eigenvalue equations are interpreted as ionization potentials and electron affinities, then the empirical parameters of the Hamiltonian matrix must be reinterpreted. The connection with the Hartree-Fock equations is mentioned. It is proposed that minimizing the energy in the VESCF method should be done in a manner similar to the one used in the iterative Hückel methods. Numerical applications to benzene and pyridine have been made.
    Zusätzliches Material: 5 Tab.
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  • 92
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 191-202 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: SCGF calculations are reported for the ground state of ethylene, formaldehyde, acetylene and hydrogen cyanide. A minimum basis of contracted Gaussians was used and optimum hybridization was determined for each of the molecules by systematic variation of the hybridization parameters until the total electronic energy was a minimum. Properties of CH bonds as well as CC, CO and CN σ and π bonds are discussed in some detail. The results show that the assumption of transferable framework integrals β, basic to all semiempirical methods of calculating molecular wave functions, is strictly justified within the SCGF method.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 93
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 529-532 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The systems C2H4F+ and C2H4CH3+ have been investigated by the SCF-MO-P (LCGO) method. It will be shown that the results agree with the empirical rule of Markownikoff. An explanation of the rule of Markownikoff is given by means of the computed results.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 94
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 95
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 355-363 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A method for the approximate calculation of matrix elements with respect to projected Hartree-Fock wave functions is proposed. The method is tested on some calculations in the many-parameter AMO method. It is found that the approximation reduces the amount of work, involved in the evaluation of the energy, by a factor of five and that it reproduces the exact values to within a few per cent.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 96
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 5-20 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In this paper the minimum principle proposed for atomic systems by Hall, Hyslop and Rees [1] is generalized to molecules. It is shown that this generalization retains the advantage of admitting the use of a larger class of trial wave functions, for example those with discontinuities, than is possible in the usual minimum energy principle. The further advantage that the upper bounds obtained by this treatment are always at least as good as those of the Rayleigh-Ritz method is also preserved.The theory is applied to the H2+ ion, potential energy curves are obtained for various “cut-off” wave functions, and the equilibrium internuclear distance is calculated. The optimization of the “cut-off” region so that the upper bound is minimized is also discussed.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 97
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 97-107 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 98
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 123-124 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 99
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 100
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 139-147 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In an earlier paper (Bibliography [1]) it has been shown that approximate representations of excited states of atoms can be obtained from the study of the singularities in the dynamic polarizability. Starting with these wave functions a more accurate calculation of the excited states in the Hartree-Fock scheme can be made by a perturbation treatment. The resulting wave functions yield significantly improved energy values. The 21P, 31P and 41P states of the He sequence up to C4+ are studied. The expectation values of a number of operators are calculated. The results obtained by the present method compare favourably with other elaborate calculations.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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