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  • 1970-1974  (897)
  • Engineering  (489)
  • Engineering General  (489)
  • Computational Chemistry and Molecular Modeling  (408)
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  • 101
    Electronic Resource
    Electronic Resource
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 481-494 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A finite element weighted residual process has been used to solve transient linear and non-linear two-dimensional heat conduction problems. Rectangular prisms in a space-time domain were used as the finite elements. The weighting function was equal to the shape function defining the dependent variable approximation. The results are compared in tables with analytical, as well as other numerical data. The finite element method compared favourably with these results. It was found to be stable, convergent to the exact solution, easily programmed, and computationally fast. Finally, the method does not require constant parameters over the entire solution domain.
    Additional Material: 4 Ill.
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  • 102
    Electronic Resource
    Electronic Resource
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 503-511 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper deals with solving the two-dimensional variational problem for plate bending by the Ritz method using bicubic fundamental splines. It is a piecewise polynomial method, very adaptable to practical numerical computation, and can be an alternative for the well-known Finite Element Method1.
    Additional Material: 3 Ill.
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  • 103
    Electronic Resource
    Electronic Resource
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 821-845 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The visco-plastic model of material behaviour is of much practical interest in its own right and initial strain techniques for its solution have been developed and proved efficient. More important however is the fact that the visco-plastic model can be used to generate plasticity solutions in a simple manner when stationary conditions are reached and, at the other extreme, can reproduce standard creep phenomena. Used in this sense it allows the treatment of non-associated plasticity and strain softening situations which present difficulties in conventional plasticity approaches. A standard programme thus allows the treatment of a wide range of materially non-linear problems.The paper discusses various applications of the new general formulation and introduces certain numerical information on solution stability.
    Additional Material: 12 Ill.
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  • 104
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 803-809 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The elastoplastic deformation of spherical shells of uniform thickness acted upon by external pressure is investigated in this paper. A deformation theory of plasticity is combined with the classical elasticity equations and a solution is obtained by the method of successive elastic solutions. A logarithmic effective stress-effective plastic strain diagram is used to determine the volume change for thick polypropylene spheres under the action of external pressure. These results are compared with previously published experimental volume changes in polypropylene spheres. This comparison shows that the predicted volume changes are similar to the experimental results.
    Additional Material: 1 Ill.
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  • 105
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    Electronic Resource
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 913-914 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
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  • 106
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 917-918 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
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  • 107
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 212-212 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
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  • 108
    Electronic Resource
    Electronic Resource
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 271-276 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The fitting of a function y =\documentclass{article}\pagestyle{empty}\begin{document}$ \sum\nolimits_{i = 1}^n {A_i {\rm{e}}^{\lambda ix}} $\end{document} to experimental data is considered. Integral equations are developed which have the functions \documentclass{article}\pagestyle{empty}\begin{document}$ \sum\nolimits_{i = 1}^n {A_i {\rm{e}}^{\lambda ix}} $\end{document} as their solutions for n = 1, 2, 3, These integral equations are used to find the frequencies λi. Examples are worked out to illustrate the method. The method is shown to be capable of extension to other functions.
    Additional Material: 2 Tab.
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  • 109
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 289-294 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: To obtain meshes of reasonable form there have to be made some restrictions in the application of automatic mesh generation schemes using ‘isoparametric’ co-ordinates. In this present paper it will be shown that such restrictions exist for plane meshes. The results figured here are also valid for three-dimensional meshes.
    Additional Material: 4 Ill.
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  • 110
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 341-358 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A least square based finite element algorithm is developed for some elasto-static problems. In the formulation both stresses and displacements appear as simultaneous variables. In two dimensional (plane) analysis, parabolie isoparametric elements are used. Considerable improvement of performance is obtained with a numerical integration based on 2 × 2 Gauss point distribution over more accurate integration schemes. Reasons for this are presented.The formulation is extended in the section ‘General least square formulation’ to beams and plates with a similar success of ‘reduced’ integration.
    Additional Material: 11 Ill.
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  • 111
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 323-339 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A finite strip method is presented for determining the initial buckling stresses of any structure consisting of a series of thin flat isotropic plates rigidly connected together at their longitudinal edges. Each plate may be subjected to a combination of longitudinal and transverse compression, longitudinal in-plane bending, and shear, and it is assumed that the buckling mode, of whatever type, is sinusoidal in the longitudinal direction. Due to the presence of shear, the perturbation forces and displacements which occur at the edges of component plates during buckling are out of phase, and this is accounted for by defining their magnitudes in terms of complex quantities. Stiffness matrices relating the amplitudes of these forces and displacements are derived using an approximate method based upon assumed displacement functions across the width of the plate. It is shown how the method can be used to calculate natural frequencies of prismatic structures, and finally an indication of the accuracy of the method is given together with some illustrative results.
    Additional Material: 8 Ill.
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  • 112
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 403-414 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: By representing the time-dependent material properties by mechanical models, i.e. the generalized Maxwell and/or Voigt (or Kelvin) models, it is possible to formulate a consistent procedure to analyse the effect of material damping on dynamic response. As a continuation of the previous work which concerned the creep and relaxation of viscoelastic materials, the present paper applies this representation to the harmonic response analysis. The harmonic solution can be obtained by decomposing the relevant forces and displacements into real and imaginary parts and it is shown that the modal analysis by an appropriate eigensolution procedure is useful for obtaining the dependence of vibration amplitude on frequencies of sinusoidal external excitations.
    Additional Material: 6 Ill.
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  • 113
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 513-519 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Edge displacement of assumed-stress hybrid plate elements are commonly chosen as either linear, quadratic or cubic functions of the edge co-ordinate. The present paper examines the effect of this choice on the acceptability, accuracy, and possible zero energy modes of elements based on a linear stress field. It is concluded that triangular elements may be preferable to quadrilaterals, and that linear edge displacements are not desirable.
    Additional Material: 5 Ill.
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  • 114
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 537-545 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The development of a generalized quadrilateral finite element that includes a singular point at a corner node is presented. Inter-element conformability is maintained so that monotone convergence is preserved. The global-local concept of finite elements is used to formulate the complete set of equations. Examples of crack tip singularities are given.
    Additional Material: 6 Ill.
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  • 115
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 547-567 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The triangular element is one of the most useful finite difference elements for the potential problems because of its versatility in fitting irregular boundary, in connecting one element type to another, and in changing grid fineness. Such triangular elements find many applications in conduction problems in cartesian co-ordinates. This paper presents a new triangular element for the finite' difference solution of axisymmetric conduction problems in cylindrical co-ordinates. The validity of the proposed triangular element is analyzed, and its workability is demonstrated using three selected examples. Also, an industrial application highlights the advantageous characteristics of the triangular element, and gives a comparison with known results obtained by finite element method.
    Additional Material: 10 Ill.
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  • 116
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 569-588 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Basic equations are derived for a comprehensive computer analysis for an equivalent lumped parameter system which simulates a pre-twisted, rotating or non-rotating. Timoshenko beam in coupled bending-bending-torsion vibrations. These equations enable one to develop straightforwardly digital computer programs for studying vibration problems related to compressor or turbine blades in turbomachinery as well as in other structural dynamics applications. The validity of the lumped parameter approach is established through a free vibration study. Good agreement between the present computer results and those obtained theoretically or experimentally by other investigators is demonstrated. In particular, it is found that the natural frequencies obtained in the free vibration study for all beams examined converge from below the exact values at a convergence rate of N-4, where N is the total number of the lumped parameters used in the computer simulation. The rapid rate of convergence shows that the mathematical model used in deriving the basic equations can adequately represent the type of beams under consideration. The known convergence rate also provides an estimate on the accuracy of the computer results, and a means to improve these results by extrapolation.
    Additional Material: 6 Ill.
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  • 117
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 659-661 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Additional Material: 1 Tab.
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  • 118
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 662-670 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A unified procedure is presented for the automatic generation of the coefficient matrix of finite difference equations. The method is applicable to the solution of both initial and boundary value problems, to any order of difference equation, and may be used with any arbitrary initial or boundary conditions.
    Additional Material: 6 Ill.
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  • 119
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 671-675 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A method of determining the torsional stiffness of a wide range of structural sections, both homogeneous and composite, is presented. Prandtl's stress function along the boundaries of component sections is approximated by finite Fourier series with coefficients chosen to minimize a functional. An example indicates that the stiffness may be determined to acceptable accuracy by the solution of very few equations.
    Additional Material: 2 Ill.
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  • 120
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 697-711 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: It is shown how the elasticity equations can be formulated in terms of a general procedure of abstract analysis, called the projective method, for constructing an approximate solution. This allows the many studies of convergence and uniqueness of solutions which have been made in modern mathematics to be applied to the elasticity problem. The abstract formulation also suggests an organizational scheme for generating a computer code. A computer code for hollow or solid cylinders of arbitrary cross section was developed and several numerical examples are presented. The procedure is computationally advantageous for the class of problems under consideration because of the relatively small number of equations that must be solved as compared to the finite element method. The results presented demonstrate the accuracy of the method.
    Additional Material: 9 Ill.
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  • 121
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974) 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
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  • 122
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 743-770 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The discrete (Legendre) orthogonal polynomials, (DLOP's) are useful for approximation purposes. This set of mth degree polynomials {Pm(K, N)} are orthogonal with unity weight over a uniform discrete interval and are completely determined by the normalization Pm(O, N) = 1. The authors are employing these polynomials as assumed modes in engineering applications of weighted residual methods. Since extensive material on these discrete orthogonal polynomials, and their properties, is not readily available, this paper is designed to unify and summarize the presently available information on the DLOP's and related polynomials. In so doing, many new properties have been derived. These properties, along with sketches of their derivation, are included. Also presented are a representation of the DLOP's as a product of vectors and matrices, and an efficient computational scheme for generating these polynomials.
    Additional Material: 5 Tab.
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  • 123
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 783-801 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The patch test is shown to be contained in the variational formulations of the finite element methods at the assembling level, all of which require the vanishing of the virtual work of interface connection loads. By a systematic introduction of stress generating functions, attention is drawn to the fact that any given finite element model can be assembled in two different ways: either by identification of a set of boundary displacements (leading to the direct stiffness method), or by identification of a set of local stress function values (leading to the dual direct flexibility method). Looking at any conjugate couple (generalized displacement-generalized surface traction) at an interface, one is strongly transmitted, the other weakly. Discretization of the zero virtual work condition at an interface of plate bending models, by means of Legendre polynomial expansions, allows a systematic construction of so-called ‘non-conforming’ elements that pass the patch test. They are in fact identified with weakly conforming, but strongly diffusive, hybrids, and the lowest degree element (quadratic) is in fact the Morley constant-moment element. Examples are given for higher degree displacement fields.The case of plate stretching elements can be handled by duality, the difficulties being here associated with the requirements for diffusivity. Non-diffusive elements that pass the zero interface virtual work test can be constructed systematically and are identifiable with weakly diffusive, but strongly conforming, hybrids of the type first proposed by T. H. H. Pian.
    Additional Material: 6 Ill.
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  • 124
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974) 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
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  • 125
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 27-43 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Body oriented co-ordinates are defined for three-dimensional regions bounded by six surfaces. From this definition of body oriented co-ordinates, two transformations are derived: 1Body oriented surface co-ordinates to the Cartesian co-ordinates, and2Body oriented co-ordinates for a three-dimensional region to Cartesian co-ordinates.With these transformations a mesh generator is developed based on the principle that the mesh required to describe a region will be calculated according to the placement of the discrete points that describe the boundary edges. This is accomplished with two versions of the mesh generator: the surface generator and the volume generator. The surface generator maps the four boundaries of the surface onto the four boundaries of a unit square. Next, the interior points for the surface mesh are established in the mapped space. Then, using the first transformation, the co-ordinates for the surface nodal points are calculated. Similarly, the volume generator maps the six surfaces of the body onto the surfaces of a unit cube, establishes the interior nodal points in the mapped space, and using the second transformation, calculates the co-ordinates for the interior nodal points.
    Additional Material: 11 Ill.
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  • 126
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 359-367 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper describes a method of solving electromagnetic induction problems by means of the finite element technique. A variational equation associated with the differential equation for the vector potential is formulated and solved via the concept of finite elements. Sinusoidal driving currents and linear, isotropic, but inhomogeneous media are assumed. A typical example is included in order to illustrate the suggested solution technique.
    Additional Material: 1 Ill.
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  • 127
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 369-394 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The mesh generation program described here generates the nodes and the elements for excavated highway slopes, applies boundary conditions, searches for the nodes and the elements in each layer excavated and plots the mesh with the numbering of nodes, elements and material types.
    Additional Material: 5 Ill.
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  • 128
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 415-424 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A finite element analysis applicable to elasto-plastic shells of arbitrary shape is presented. Small-deflection behaviour of thin shells subjected to monotonically increasing static loads is considered. The material is assumed to be originally isotropic, following the von Mises yield criterion and the Prandtl-Reuss flow rule. A flat triangular element with twelve degrees of freedom is used in the analysis. Within each element both membrane forces and bending moments are assumed to be constant. Some numerical results are included to illustrate the merits of the element.
    Additional Material: 8 Ill.
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  • 129
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 425-429 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A procedure to deal with various boundary conditions in the Rayleigh-Ritz method is discussed herein, namely, the method of artificial parameters. The method is then applied to solve a simple string problem; results obtained compare very nicely with exact solutions.
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  • 130
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 431-432 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
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  • 131
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 433-437 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: One of the first finite elements presented was that by Turner et al.1 Pian2 presented a hybrid plane stress element and Wilson et al.3 presented a non-conforming displacement element. It is shown that the three resulting stiffness matrices are identical.
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  • 132
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 461-480 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The concepts and potential advantages of local and global least squares smoothing of discontinuous finite element functions are introduced.The relationship between local smoothing and the ‘reduced’ integration' technique is established.Examples are presented to illustrate the application of the two smoothing techniques to the finite element stresses from several structural analysis problems.The paper concludes with some practical recommendations for discontinuous finite element function smoothing.
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  • 133
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 495-501 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: In a two-dimensional space of points on an equilateral triangle grid, a single difference equation holding at each node is found from the finite element formulation of the wave equation for all published polynomial orders of the functional expansion. Assuming homogeneous boundary conditions on any equilateral triangle whose edges and vertices pass through the grid points, the eigensolutions of the difference equation are found exactly and thus provide an excellent test problem for the programmer or engineer. The advantage of the present method over other formulations is that the number of linear operations required to produce the difference equation is minimal.
    Additional Material: 3 Ill.
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  • 134
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 429-430 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
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  • 135
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 432-432 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
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  • 136
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    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 8 (1974), S. 438-438 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
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  • 137
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 443-460 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A number of problems are analysed by the displacement method to assess the stress accuracy at very low compressibilities. ‘Parabolic’ isoparametric elements are used. It is found that the mean stress becomes grossly in error at the centre and edges of each element as the compressibility is reduced whereas the deviatoric stress components do not. All stress components retain good accuracy at the ‘reduced’ integration sampling points (2 × 2 Gauss). ‘Exact’ integration yields a similar stress distribution to ‘reduced’ but the mean stress is grossly in error at the integration points (3 × 3 Gauss). Exceptions, however, occur.These findings are interpreted, and a rule for predetermining whether or not accurate stresses can be obtained at the integrating points is suggested. Thus it is shown that the displacement method is suitable for analysing materials which for practical purposes are incompressible.A procedure is then presented for analysing porous media-both linear and non-linear-by separating the stiffness into ‘effective’ and ‘pore fluid’ components. This allows excess pore pressure to be calculated explicitly. Applications to saturated soils are given which make use of the findings of the first part of the paper.
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  • 138
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 529-536 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The steady state flow problem known in magnetohydrodynamics as Hartmann's flow is converted into variational formulation and is given an approximate solution by means of the spline blended interpolation technique. The equations of motion consist of two coupled potential flow problems with homogeneous boundary conditions. The spline blended interpolation method is reduced here, because of the shape of the domain, to a cartesian product of cardinal splines with trigonometric or ordinary polynomials. ‘Exact’ boundary conditions are presented by the blending technique. The numerical results indicate that high accuracy is possible with relatively few unknowns.
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  • 139
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 613-624 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The paper presents a generally applicable approach to transient heat conduction problems with non-linear physical properties and boundary conditions. An unconditionally stable central algorithm is used which does not require iteration.Several examples involving phase change (where latent heat effects are incorporated as heat capacity variations) and non-linear radiation boundary conditions are given which show very good accuracy.Simple triangular elements are used throughout but the formulation is generally valid and not restricted to any single type of element.
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  • 140
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 625-631 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A program is demonstrated which apart from linear finite elements in time also includes elements with shape functions of the second and third degree. The algorithm for discretization in the time dimension is described and, using the example of a parabolic time element, the coefficients required to form the global system are given. By various test examples the efficiency of the process is examined by comparison with the customary difference method. Generally, with finite elements in time, the solution has better stability. Comparing the time required for calculation with the accuracy of the solution it would appear that in examining problems where boundary conditions are constant in time, higher order time elements are no improvement over the linear time element. However, for the purpose of reproducing periodic processes, higher order time elements offer an advantage in that one is not limited to linear variations of the boundary conditions within the element. Thus, for example, the temperature curve for parabolic variation of the surface temperature can be reproduced with close approximation by two time elements per period and a shape function of the third degree.
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  • 141
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 676-676 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
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  • 142
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 771-781 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The steady two-dimensional, viscous, electrically conducting flow around a circular cylinder is investigated. The flow and magnetic field are uniform and parallel at large distances from the cylinder. The equations and boundary conditions are derived for arbitrary values of R, Rmand β, where R is the Reynolds number, Rm the magnetic Reynolds number and β, the ratio of the square of the Alfvén speed to the square of the main stream speed. Because of the large number of parameters involved, the numerical solution is restricted to R = 40, Rm = 1 and infinity and 0 ≤ β ≤ 4. Also the cylinder is taken to be a perfect conductor, this avoids having to compute the magnetic field within the cylinder.The numerical computations for the non-magnetic case, i.e. β = 0, are presented and are found to be in good agreement with existing results. The effect of increasing the strength of the magnetic field (i.e. increasing β) on the drag coefficient, the size and position of the standing vortex and the increasing effect of the upstream propagation of disturbances are examined.
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  • 143
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 811-820 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: We describe a finite element method for the one-dimensional Stefan problem. The elements are quadrilaterals of the space-time plane which are determined at each time-step in relation with the position of the free boundary. The method appears as a generalization of the classical Crank-Nicolson scheme, since it is identical to this scheme in the case of rectangular elements; it has the advantage of providing a simple and accurate determination of the free boundary. Numerical experiments show that the order of accuracy is equal to 2.
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  • 144
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 865-876 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Based on the least squares error criterion, a class of finite element is formulated for the numerical analysis of steady state viscous boundary layer flow problems. The method is essentially a discrete element-wise minimization of square and weighted residuals which arise from the attempts in approximately satisfying boundary layer equations. An iterative linearization scheme is developed to circumvent the mathematical difficulties posed by the non-linear boundary layer equations. It results in a process of successive least squares minimizations of residual errors arising from satisfying a set of linear differential equations. A mathematical justification for the method is presented. A major feature of the method lies in the linearization approach which renders non-linear differential equations amenable to linear least squares finite element analysis. Another important feature rests on the proposed finite element formulation which preserves the symmetric nature of finite element matrix equations through the use of the least squares error criterion. Numerical examples of viscous flow along a flat plate are presented to demonstrate the applicability of the method as well as to illuminate discussions on the theoretical aspects of the method.
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  • 145
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 917-917 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
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  • 146
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 847-864 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A finite beam-column element computer program for the structural failure analysis of proportionally loaded skeletal plane frames is described. The program, which is based on an iterative stiffness approach, provides for non-linear elastic or plastic-non-linear elastic behaviour. Particular attention is given to the incorporation into the analysis of geometrical imperfections, return of elasticity at plastic hinges and negative frame stiffness. The effect of lack-of-fit displacements on the load-deflection path and failure load of frames that carry relatively large axial loads is described in general terms. The theory is developed further through the application of the computer program to two examples which show the necessity for the allowing for the effect of imperfections when designing axially loaded redundant frames.
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  • 147
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    Notes: This article presents an efficient numerical algorithm a complete listing of the associated computer program, developed for the eigenproblem solution of discrete damped structures, including spinning ones. The numerically stable procedure is based on a combined Sturm sequence and inverse iteration technique, which fully exploits the banded form of the relevant matrices and proves to be most substantially economical when compared to similar existing softwares. Numerical results are presented for representative structures, solved by the present computer program written in FORTRAN V for the JPL UNIVAC 1108 computer.
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  • 148
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 17-25 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Three variational statements for the slow time-independent flow of a Navier-Poisson fluid are derived. All of these statements are suitable as the bases of finite elements. The first statement is applied successfully to several flow situations.
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  • 149
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 91-102 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
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    Notes: This paper deals with the numerical solution of wave propagation problems in general although the primary area of interest is elastodynamics. The work is applicable to a variety of wave propagation phenomena of classical physics. Explicit schemes of Strang type are used, which allow many simplifications over existing methods. The Strang schemes allow in a very real but perhaps unexpected way the splitting of the elasticity operator.
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  • 150
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 71-90 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: By use of the least squares error criterion, an alternate finite element formulation is presented. The method is based on the discrete or element-wise minimization of square and weighted differential equation residuals which are expressed in terms of element nodal quantities. In order to overcome the stringent inter-element continuity requirement, a major stumbling block, on the element trial functions two practical schemes are proposed. One is the reduction of the original governing differential equation to a system of equivalent first order differential equations; the other is a method of smoothing discontinous trial functions. The latter essentially relaxes the continuity requirement and yields efficient non-conforming finite elements. This paper also demonstrates the use of constant weights which significantly improves the rates of convergence. Several numerical examples illustrate the proposed method. From these examples, it may be concluded that the use of constant weights and the relaxation of the inter-element continuity requirement are two indispensable features of the weighted discrete least square method.
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  • 151
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 119-138 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A direct method is described for the evaluation of the critical loads on deep circular arches having various forms of end support. The method is applicable to arches of non-uniform flexural rigidity and may cater for arbitrary forms of applied load distribution. The results calculated for two examples are given, and compared with those obtained analytically and experimentally by other investigators. A complete listing of a computer program for one of the examples is provided in the Appendices.
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  • 152
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 195-198 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A finite element method for the analysis of axisymmetric bodies in torsion is presented. The effects of an angular acceleration about the axis of symmetry is included. The accuracy of the method is tested against experimental results available for a stepped shaft and finally the problem of an accelerating shaft-turbine disc system is considered.
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  • 153
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 1-16 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: When large, progressive, deformation occurs under plastic or visco-plastic conditions, elastic deformations are negligible and the material flows in a viscous manner. The flow is non-Newtonian and the viscosity is a function of the current strain rates. An effective numerical treatment of such non-Newtonian flow by the finite element method is indicated here and is illustrated by examples of an extrusion process for which approximate slip line solutions are known.The methodology is extended to the solution of transient, quasi-static situations and coupling with thermodynamic equations is discussed.A stream function formulation of the problem is used.
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  • 154
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 55-69 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The finite element method is applied to dynamic linear viscoelastic analysis. The arising system of differential equations is integrated by means of the Laplace transformation. The direct numerical evaluation of the inversion integral seems to be appropriate in case of vibrational problems. The method is applied to examples of transient vibrations of elastic bodies. Initial conditions and arbitrary damping matrices can be considered.
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  • 155
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 103-110 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper discusses three numerical integration schemes connected with a finite element solution to the transient heat-conduction equation. The main emphasis is on the achievable accuracy. A simple recurrence relation derived from the Galerkin process is suggested for the treatment of fast-varying boundary conditions as being significantly better than the usual Crank-Nicholson scheme in matters of short-time accuracy.
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  • 156
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 167-194 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Use of mixed force and displacement variables may be the key to a reliable solution of many physical problems. For the analysis of elastic structures with large rigid motion the displacement method may fail due to illconditioning, but use of mixed variables (diacoptics) may work due to the possibility of using relative displacements within substructures. Analysis with mixed variables complicates the topology (the number of nodes and the number of variables at the nodes may vary in the same problem) so a careful study of the system analysis is required. Some general computer routines are given for handling topology, merging and solution of the sparse system equation. The solution routine handles constraints in a rational way and can also be used for decomposition of the system equation or for releasing inner nodes in superelements.
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  • 157
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 198-203 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The application of the static condensation method is discussed in general. The technique is presented as an extension of the Gauss elimination algorithm. An efficient FORTRAN subroutine is given which simultaneously reduces both the stiffness matrix and the stress-displacement transformation matrix.
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 212-212 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
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  • 159
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    International Journal for Numerical Methods in Engineering 8 (1974) 
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    Keywords: Engineering ; Engineering General
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 227-248 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: An integrated sequential computer programme for the solution of large linear algebraic systems encountered in the discrete analysis of complex structures using finite element idealization is described. The programme uses an algorithm based on Gauss elimination for solution and is independent of the possible symmetric nature of the system matrix thus enhancing the applicability of the programme for systems with unsymmetric coefficient matrices. The present programme can handle large band widths and the core memory is used efficiently for all feasible problem sizes. A FORTRAN print-out of the programme with relevant explanatory comments and a full notation list are appended.
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  • 161
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 521-528 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Two methods are presented for the automatic selection of a cycle basis leading to a sparse flexibility matrix for the analysis of rigid-jointed skeletal structures.The first method having a local approach forms a maximal set of admissible minimal cycles, while the second having a global approach constructs admissible minimal cycles on the ordered chords of a shortest route tree. A cycle ordering algorithm is also given to reduce the band width of the corresponding flexibility matrix.
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  • 162
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 589-611 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper presents a method of solving systems of simultaneous non-linear partial differential equations using the method of lines and the method of quasilinearization-superposition in combination. The advantages of the method over those methods more generally used are discussed and an example of the application of the method to the two-dimensional momentum and energy equations considering temperature-dependent and/or shear-rate dependent viscosity is given.
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  • 163
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 649-657 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Additional Material: 4 Ill.
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  • 164
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 633-647 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The method of ‘least squares’, which falls under the category of weighted residual processes, is applied as a time-stepping algorithm to one-dimensional transient problems including the heat conduction equation, diffusion-convection equation, and a non-linear unsaturated flow equation. Comparison is made with other time-stepping algorithms, and the least squares method is seen to offer definite advantages.
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  • 165
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 676-676 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
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  • 166
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 679-696 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The object of this paper is to describe a new algorithm for the semi-automatic triangulation of arbitrary, multiply connected planar domains. The strategy is based upon a modification of a finite element mesh genration algorithm recently developed. 1 The scheme is designed for maximum flexibility and is capable of generating meshes of triangular elements for the decomposition of virtually any multiply connected planar domain. Moreover, the desired density of elements in various regions of the problem domain is specified by the user, thus allowing him to obtain a mesh decomposition appropriate to the physical loading and/or boundary conditions of the particular problem at hand. Several examples are presented to illustrate the applicability of the algorithm. An extension of the algorithm to the triangulation of shell structures is indicated.
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  • 167
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 731-741 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A polynomial shape function of triangular elements for finite element analysis of general deformation of sheet metals with or without orthotropic anisotropy is proposed. And general formulation for large deformation and large strain analysis with non-linearity of material property, say plasticity, is given. Some numerical examples are examined with respect to hydraulic bulging.
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  • 168
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 713-729 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A characteristic feature of the variational functionals for several boundary value problems in polar co-ordinates is the fact that one independent variable occurs explicitly in the denominator. Therefore, the coefficients of the finite element equations for sectors of circular ring shaped elements are not constants but functions of the distance of the elements from the origin of co-ordinates.1 We name them coefficient functions. In order to show the particular aspects of the calculations in terms of polar co-ordinates we deal here with the solution of the torsion problem by bilinear and bicubic Hermitian interpolation.The finite element equations are arranged according to Schaefer2 in the form of block which can easily be transformed into ‘stars’3 or molecules4,5 similar to those used in finite difference methods. The origin of co-ordinates requires a special consideration, firstly because of the coincidence of several nodes at that point and secondly because of the divergent behaviour of some coefficient functions. It turns out to be advantageous for the numerical calculations to expand the coefficient functions in power series. Besides, the expansions are required to deduce the equations for rectangular elements by limiting processes. The twisting moments and shearing stresses calculated for several cross sections illustrate the numerical suitability of the method. The finite element values are compared partly with exact solutions and partly with experimental results obtained by a moiré method using Prandtl's soap film analogy.6 Finally it is shown how the accuracy of the finite element values can be improved by the Richardson extrapolation7.
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    International Journal for Numerical Methods in Engineering 8 (1974), S. 914-916 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The paper shows a procedure for estimating the shape parameter of a Gamma distribution from a sample. This procedure uses a rapidly converging iteration to solve the maximum-likelihood equation and suggests a simple formula for determing the starting value.
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  • 170
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method proposed recently for the generation of modified Hartree-Fock virtual orbitals has been tested by performing a simple configuration-interaction calculation for the ground state of the He atom. A very compact truncated basis set was constructed by using an a priori criterion based on the probability density within the region of the occupied orbital. The best results were obtained by making the virtual orbital energies more positive.
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  • 171
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    International Journal of Quantum Chemistry 7 (1973), S. 459-473 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we obtain formulae useful in methods for the direct minimization of the energy functional in the LCAO-MO-MC-SCF approach. The formulae are appropriate for dealing with variations in both the linear and nonlinear parameters. We include formulae for the usual closed- and open-shell problems as special cases.
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  • 172
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    International Journal of Quantum Chemistry 7 (1973), S. 1-13 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The treatment of electrostatic interactions between molecular groups is based on quantum mechanical electron density distributions. A general method is suggested using tesseral harmonic multipole expansions and representing each set of point multipoles by a cluster of discrete charges small with respect to atomic dimensions. The procedure is carried out for the amino group with an electron density derived from the wave function of ammonia. We evaluate the optical rotation of two aminopyrrolidones as a test case. Expansions are compared for several approximate wave functions for ammonia.
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  • 173
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    International Journal of Quantum Chemistry 7 (1973), S. 51-62 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energy terms arising in the water calculation by the FSGO method are analyzed as a function of the bond angle in order to gain insight into the reasons for the particular equilibrium configuration. The analysis is made in terms of symmetrically orthogonalized orbitals so as to exclude three- and four-orbital electron repulsion terms.
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  • 174
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    International Journal of Quantum Chemistry 7 (1973), S. 87-108 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The instabilities of the solutions to the Hartree-Fock equations for the nonalternants in the pentalene, heptalene, etc., series and in the azulene, etc., series are examined. The systems are found to have symmetry-adapted solutions which are unstable for values of the core integral β close to the standard (spectroscopic) value; for example, the pentalene solution is unstable with β equal to 75% of its standard value. The “broken” symmetry solutions although exhibiting only a very slightly lower energy (0.01 eV) may exhibit dramatically different values for other properties, e.g., 30% changes in bond orders. The off-diagonal charge-density wave (CDW) appearing in the “broken” symmetry solutions at the onset of instability is amplified as the cooperative phenomena dominate, until in the “fully correlated” limit, the linked-ethylenic (bond alternating) structure is obtained.
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  • 175
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    International Journal of Quantum Chemistry 7 (1973), S. 133-134 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 176
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    International Journal of Quantum Chemistry 7 (1973) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 177
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    International Journal of Quantum Chemistry 7 (1973), S. 759-777 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron spin dipole-dipole interaction in CH2 has been calculated as a function of bond angle with configuration-interaction wave functions built from contracted gaussianlobe basis functions. The values D = 0.781 cm-1 and E = 0.050 cm-1 were obtained for the spin dipole-dipole contribution to these parameters for the best CI wave function at the equilibrium geometry. The angular dependence of D shows that the assumption of perfect orbital following is not valid. Based on previous estimates of the spin-orbit contribution to D, the total D is estimated to be 0.9 ± 0.1 cm-1 which is higher than the current experimental value 0.76 ± 0.02 cm-1.
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  • 178
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    International Journal of Quantum Chemistry 7 (1973) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 179
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Expressions are derived for the n-dependent, hydrogen-like relativistic corrections to the magnetic dipole and electric quadrupole radial hyperfine integrals of an arbitrary atomic state.Good agreement has been obtained earlier between these corrections and the relativistic Hartree-Fock results for s1/2 states. The agreement remains good for the p1/2 states. For the p3/2 states in heavier atoms the hydrogenic corrections still reproduce the Hartree-Fock trend. For the higher l values the agreement is poor. Numerical tables are given for 1 ≤ Z ≤ 100 for the s1/2, p1/2, and p3/2 magnetic dipole cases and the p3/2 quadrupole case.
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  • 180
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    International Journal of Quantum Chemistry 7 (1973), S. 27-34 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: SCF-LCAO-MO-CI calculations made on 2- and 4-amino-, and 2,4-diaminopteridines indicate that the most favorable site where the protonation can take place is N-1.
    Additional Material: 3 Ill.
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  • 181
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    International Journal of Quantum Chemistry 7 (1973), S. 15-25 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that gauge terms can be introduced into the Gaussian functions used as the basis functions for an ab initio calculation of the energy of a molecule in the presence of a uniform magnetic field so that all the integrals become independent of the origin of the vector potential. The perturbation treatment of the diamagnetic susceptibility is considered in the molecular orbital approximation. The results show that the susceptibility can be calculated using only the unperturbed orbitals and their first-order corrections. All the integrals that arise can be expressed in terms of known functions.
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  • 182
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    International Journal of Quantum Chemistry 7 (1973), S. 285-300 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Formulae are presented for the evaluation of some definite integrals in which the Laguerre orthogonal functions are contained. In some cases mechanical quadratures are to be preferred, and a scheme is presented for generating such a quadrature as it is needed.
    Additional Material: 1 Tab.
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  • 183
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    International Journal of Quantum Chemistry 7 (1973), S. 345-355 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Upper and lower bounds for the second-order energy in both coupled and uncoupled Hartree-Fock perturbation theories are derived. Using these bounds inequalities are derived for the error in the geometric approximation.
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  • 184
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    International Journal of Quantum Chemistry 7 (1973), S. 521-536 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Alternant molecular orbitals for the lithium metal are constructed in different ways. The corresponding first-order density matrix is calculated for different shapes of the Fermi surface. Numerical methods to calculate the first-order density matrix are described.
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  • 185
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    International Journal of Quantum Chemistry 7 (1973), S. 547-560 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The all-valence electron band structures of the periodic DNA models polyC, polyT, and polyA have been calculated with the aid of the CNDO/2 and MINDO/2 crystal orbital (CO) method.According to the obtained results the valence and conduction bands are always of π type. The widths of the bands are usually larger in the CNDO case, than those obtained for the same systems in the PPP CO approximation. On the other hand the MINDO results show similar widths as the PPP ones. The forbidden bandwidths are by 3-4 eV larger in the CNDO/2 case, than in the PPP one, while the MINDO/2 CO method has resulted in similar gaps like the PPP calculation.
    Additional Material: 3 Ill.
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  • 186
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    International Journal of Quantum Chemistry 7 (1973), S. 187-193 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theorem is proved which demonstrates the relationship between a product of group functions describing the correlated motion of a particular group of electrons in an N-electron system and a wave function obtained from the exact wave function which describes the correlation of the same group of electrons. By considering such products of group functions as elements in a variational wave function, an expansion for correlated wave functions is suggested, which emphasizes the correlated motion of groups of electrons in the whole system.
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  • 187
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    International Journal of Quantum Chemistry 7 (1973), S. 223-232 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Approximate and ab initio molecular wave functions are obtained using Gaussian expansions of different length for the Slater orbitals. The expectation values of several one-electron operators are obtained and the accuracy of different wave functions discussed.
    Additional Material: 6 Tab.
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  • 188
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    International Journal of Quantum Chemistry 7 (1973), S. 333-344 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Consideration is given to the problem of interactions between molecular systems (magnetic couplings being neglected) by highlighting the fact that the main difficulty of a perturbation theory that takes into account the exchange effects, resides in the differentiated symmetry of the unperturbed state and of the state of interaction (at an overlap other than zero). This difficulty has been overcome by choosing for the Schrödinger equation of the interacting systems a particular representation on the set of unperturbed functions and by reversing the symmetry properties onto the operators. This will lead to a new equation no longer presenting any difficulties for the symmetry interconnection. This equation is used for a double perturbational expansion both in Coulomb and in exchange terms, thus obtaining general perturbation equations. Explicit solutions are provided (up to the second total order) which are briefly discussed.
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  • 189
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    International Journal of Quantum Chemistry 7 (1973), S. 383-404 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: After a discussion of different concepts of anisotropy with reference to the icosahedron, the unusual problems surrounding the construction of icosahedral irreducible tensors are discussed. Tables of these tensors are then presented and applied to orbital problems, molecular polarization phenomena and to the construction of projection operators.
    Additional Material: 1 Ill.
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  • 190
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A proof of the convergence of the double infinite series form of the radial factor in the bipolar expansion of r12-1 is given. It consists of demonstrating the validity of the required term-by-term integrations.
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  • 191
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    International Journal of Quantum Chemistry 7 (1973), S. 853-867 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A class of reference full density matrices and their reduced density matrices is presented. These density matrices are designed to be of value as references from which to describe and measure the effects of electron correlation in atoms, molecules, and solids. A given reference full density matrix is constructed to contain the least possible information consistent with having the (recognized) symmetry properties of - and reducing to the 1-matrix of - a given “true” full density matrix (which in a typical application is constructed from a correlated variational wave function). Therefore, the reduced density matrices derived from are representable and depend only upon the 1-matrix of and the (recognized) symmetry properties of for their construction. Furthermore, the property of containing the least possible information consistent with the given constraints makes these reference density matrices ideally suitable as references from which to describe the electron correlation contained in the “true” full density matrix .
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  • 192
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    International Journal of Quantum Chemistry 7 (1973), S. 869-876 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of functional iteration applied to orbital optimization is proposed. The main problem, i.e., the most economical parametrization of the rotations of the molecular orbitals, is resolved. First and second derivatives of rotations with respect to the parameters are given. The fact that the orbital space can be decomposed in subspaces such that energy is invariant against transformations of these subspaces into themselves is explicitly taken into consideration.
    Additional Material: 2 Ill.
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  • 193
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    International Journal of Quantum Chemistry 7 (1973), S. 893-903 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ab initio valence bond (VB) method for calculating energies and wave functions for simple electronic systems is described and the results of its application to methylene are given together with extensive comparisons with previous theoretical results.
    Additional Material: 2 Ill.
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  • 194
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    International Journal of Quantum Chemistry 7 (1973), S. 951-958 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Various optimization criteria are compared for the hydrogen atom to find orbitals which improve lower bounds computed from the Weinstein, Temple, and Stevenson-Crawford formulas. Minimization of squared energy deviation, “variance,” is recommended because the resulting lower bound orbitals give excellent lower bounds, converge to the exact wave function, are relatively easy to optimize, and are insensitive to the estimated energy eigenvalue. New linear combinations of Gaussian orbitals which minimize the variance are presented for the 1s, 2s, 2p, 3s, 3p, and 3d orbitals. These orbitals are compared with previous linear combinations with regard to their expectation values and local properties.
    Additional Material: 3 Tab.
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  • 195
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    International Journal of Quantum Chemistry 7 (1973), S. 991-998 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The third-order interaction between two nonpolar molecules due to the instantaneous induced dipole effect of an infinitely long linear molecule is assessed following arguments similar to earlier research on three-body effects. It is found that an attractive force favors small polar angles in approach to the linear molecule; such behavior could be of interest to processes such as those involved in replication of DNA.
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    International Journal of Quantum Chemistry 7 (1973), S. 131-132 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 197
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    International Journal of Quantum Chemistry 7 (1973), S. 139-153 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theoretical study of the spin-optimized self-consistent field methods is given in a second quantization formalism using the occupation-branching number representation and a biorthogonal basis treatment given by Moshinsky and Seligman. A diagrammatic presentation can then be introduced. Further investigation will be thus facilitated.
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  • 198
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    International Journal of Quantum Chemistry 7 (1973), S. 195-213 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Green functions and Kubo linear-response theory are used to calculate the absorption coefficient of a collection of diatomic molecules embedded in a one-dimensional lattice. The effect of the environment is restricted to the coupling between the molecular internal vibration and lattice vibrations. For the molecular oscillators, both harmonic and anharmonic models are considered. The absorption line shape is expressed in closed form whether the molecular frequency falls outside or within the allowed phonon frequency range. In both cases a frequency shift is found. In the anharmonic case there is a broadening of the absorption lines. Expressions for the shift and line width are given.
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    International Journal of Quantum Chemistry 7 (1973), S. 623-634 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A modified Gaussian function g(u, v, w, a, R) = const s(a, R) is considered where l = u + v + w, s (a, R) is a 1s-type Gaussian function centered at R, a is the coefficient in the exponent of the 1 s Gaussian function and X, Y, Z are components of R. General formulae are derived for overlap integrals, kinetic energy integrals, nuclear attraction integrals, and electron repulsion integrals, valid for any l. The formulae are much simpler than those derived by Huzinaga for Cartesian Gaussian functions.
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  • 200
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    International Journal of Quantum Chemistry 7 (1973), S. 667-674 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple, “nearly free electron” model for the dihydrides of Be, Mg, Ca, Sr and Ba is investigated. To zeroth order the valence electrons are assumed to form a free gas. Effects of band structure are included in second-order pseudopotential perturbation theory. The stability of three probable crystal structures is investigated, and lattice parameters are calculated for two different choices of the pseudopotential.
    Additional Material: 2 Ill.
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