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  • Artikel: DFG Deutsche Nationallizenzen  (531)
  • 1995-1999
  • 1985-1989
  • 1975-1979  (531)
  • 1976  (531)
  • Chemical Engineering  (366)
  • Computational Chemistry and Molecular Modeling  (110)
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  • Artikel: DFG Deutsche Nationallizenzen  (531)
Materialart
Erscheinungszeitraum
  • 1995-1999
  • 1985-1989
  • 1975-1979  (531)
Jahr
Schlagwörter
  • 101
    Digitale Medien
    Digitale Medien
    Time reversal and spin-adapted wave-functions (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1083-1085 
    Details
    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
    URL: http://dx.doi.org/10.1002/qua.560100622
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  • 102
    Digitale Medien
    Digitale Medien
    Gaussian-type bases for the calculation of the interaction energy between neon atoms (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 545-550 
    Details
    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: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100315
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  • 103
    Digitale Medien
    Digitale Medien
    Quantum theory of the chemical bond. Author: H. F. Hameka. Published by: Hafner Press, New York and London, 1975 (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 553-553 
    Details
    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
    URL: http://dx.doi.org/10.1002/qua.560100318
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  • 104
    Digitale Medien
    Digitale Medien
    Ab initioLCAO-MO-SCF Calculation of chlorpromazine and promazinePresented at the International Symposium on Quantum Biology and Quantum Pharmacology, Sanibel Island, Florida, January 1975. (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 569-580 
    Details
    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 LCAO-MO-SCF Gaussian basis function calculations have been performed for chlorpromazine and promazine. By prescreening for the size of the integrals before calculation, it was only necessary to calculate 12 million out of the possible 38.5 million integrals for chlorpromazine. By a novel procedure of processing the integral tapes for the SCF it was possible to cut down significantly on the amount of time for the SCF. The SCF calculations converged smoothly for both promazine and chlorpromazine. There is a sizeable energy gap between the energy of the highest occupied molecular orbitals in these molecules (which is of the order of -0.3 a.u.) and the lowest unoccupied molecular orbital (which is of the order of + 0.15 a.u.). The gross atomic populations of chlorpromazine and promazine resemble each other and differ only somewhat on the carbon atom to which the substituent is attached and the carbons and their hydrogens adjacent to it.
    Zusätzliches Material: 10 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100403
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  • 105
    Digitale Medien
    Digitale Medien
    A finite-difference approach to the electron correlation problem (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 643-658 
    Details
    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 variant of the transcorrelated method of Boys and Handy employing finite differences is presented. It is based upon the following two properties of the transcorrelated Hamiltonian operator C-1HC: (1) C-1HC possesses an energy eigenvalue spectrum which is identical to that associated with H itself; and (2) if \documentclass{article}\pagestyle{empty}\begin{document}$$ C \equiv \begin{array}{*{20}c} \pi & {e^{r_{ij} /2} } \\ {i 〉 j} & {} \\ \end{array} $$\end{document} then C-1HC is free of the singularities of H at the points where the interelectron separation rij is zero. A bivariational principle for approximating the eigenvalues and the left and right eigenfunctions of C-1HC is introduced and the resulting set of coupled integro-differential equations are solved in finite-difference form by means of a coupled self-consistent field, Newton Raphson algorithm. As a preliminary test of the method, a calculation of the ground-state energy of the helium atom is presented.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100408
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  • 106
    Digitale Medien
    Digitale Medien
    On the applicability of the selected valence electron split-shell method to ionic molecules (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 715-715 
    Details
    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
    URL: http://dx.doi.org/10.1002/qua.560100413
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  • 107
    Digitale Medien
    Digitale Medien
    Best optimized one-electron wave-functions. III. Direct examination of optimization effectiveness (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 739-742 
    Details
    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 effectiveness of the recently developed method for optimization of one-electron wave-functions is directly examined by means of a simple procedure. By means of the same procedure the dependence of electron correlation on the nuclear charge and on the number of electrons is also investigated.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100504
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  • 108
    Digitale Medien
    Digitale Medien
    Announcements (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 381-381 
    Details
    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
    URL: http://dx.doi.org/10.1002/qua.560100215
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  • 109
    Digitale Medien
    Digitale Medien
    Relativistic molecular spinors by generalized multiple scattering theory (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 393-412 
    Details
    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 molecular one-electron Dirac equation is derived by variation of a total energy density functional, whereby the one-electron energies are ascribed a physical meaning. The multiple scattering formalism for molecular systems is relativistically generalized for the determination of molecular four-component spinors. Optimal spinors and one-electron energies for a finite basis set are derived by variation of a functional. The form of the secular equation is very similar to the nonrelativistic form. Using scattering theory, the quantities appearing in the secular equation are interpreted.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100303
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  • 110
    Digitale Medien
    Digitale Medien
    Comparative study of unconventional 1s basis functions for the 1Σg+ ground state of H2 and He2++ (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 439-454 
    Details
    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 investigated various nonstandard 1s basis functions (generalized Slater-Gaussian, ellipsoidal Gaussian, floating spherical and ellipsoidal Gaussian, rational function, Hulthén approximation, two-Slater-type orbital, generalized Guillemin-Zener function, and various noninteger-n elliptical orbitals) for approximating the 1Σg+ ground state of H2 and He2++. A CI trial wave-function including Σg-type MO's is adopted and molecular integrals are evaluated numerically. The energy improvement on the 1s STO is small except for noninteger-n orbitals which closely approach the “SCF limit”.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100307
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  • 111
    Digitale Medien
    Digitale Medien
    Reflections on the scientific career of Jeremy MusherPresented by Jerome M. Schulman at the Ninth Annual Symposium on Quantum Chemistry, Atomic and Molecular Physics, held at Yeshiva University, March 13, 1975, in honor and memory of Jeremy Musher. (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1-3 
    Details
    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
    URL: http://dx.doi.org/10.1002/qua.560100102
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  • 112
    Digitale Medien
    Digitale Medien
    The relationship between the Rayleigh-Schrödinger and asymptotic perturbation theories of intermolecular forces (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 71-86 
    Details
    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 relation of the straightforward Rayleigh-Schrödinger perturbation theory for the interaction of two atoms to the asymptotic exchange theory is described. The one-electron case of a hydrogen atom perturbed by a nucleus is examined in detail. It is shown that the asymptotic theory contains an infinite summation of terms in the Rayleigh-Schrödinger series. The nature of the branching between states and its implications for convergence is elucidated.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100107
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  • 113
    Digitale Medien
    Digitale Medien
    Convergence behavior of some multiconfiguration methods (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 123-134 
    Details
    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 optimization scheme of the “multiconfiguration method based on the generalized Brillouin theorem” (MCGBT) has been analysed and found to converge quadratically. Its rate of convergence has been compared with that of other optimization methods such as the first-order Rayleigh-Schrödinger perturbation, the steepest descent, the single vector diagonalization, the Newton-Raphson, and the conventional SCF method. The convergence of the MCGBT scheme has been found to be superior to the convergence of the above mentioned schemes.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100110
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  • 114
    Digitale Medien
    Digitale Medien
    Direct minimization of the energy by simultaneous variation of parameters in nonorthogonal basis functions. I. Method (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 163-174 
    Details
    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 direct method to optimize parameters in nonorthogonal basis orbitals is discussed. The partial derivatives of the energy of the state of interest, not necessarily the ground state, with respect to the orbital parameters are calculated analytically. The required cofactors up to third order of the overlap matrices over spin-space orbitals in pairs of Slater determinants are calculated by biorthogonalization. All parameters are varied simultaneiously in the direction of the negative gradient (steepest descent). A search logic with dynamically adjusted step-size is shown, in the example of the minimum basis Ne ground state, to find the energy minimum in an efficient manner.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100114
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  • 115
    Digitale Medien
    Digitale Medien
    Announcements (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 187-189 
    Details
    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
    URL: http://dx.doi.org/10.1002/qua.560100118
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  • 116
    Digitale Medien
    Digitale Medien
    First-Order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 281-297 
    Details
    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: Assuming a determinantal form for the wave-functions of free molecules, explicit formula for the first-order interaction energy of many closed-shell molecules has been derived. Provided that the determinants describing the free molecules are constructed from the Hartree-Fock orbitals, the two-, three-, and four-body effects predicted by the first-order perturbation theory are closely related to those which one obtains in the framework of the Löwdin LCAO MO-type approach. The results are illustrated by numerical calculations for the system of three ground-state helium atoms.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100208
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  • 117
    Digitale Medien
    Digitale Medien
    Valence-Electron theory using the thomas-fermi-dirac model: Application to the K atom and the K- ion (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 341-358 
    Details
    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: It is proposed to calculate electronic structure of atoms and molecules by combining the Thomas-Fermi-Dirac (TFD) theory and a correct quantum mechanical treatment. The potential generated from the TFD treatment of the positively charged cores contains no adjustable parameters and requires no modification for proper asymptotic behavior. To take the exclusion principle into account, the valence electron wave-function is constructed from the n + 1st, n + 2nd, etc. solutions to the one-electron Schrödinger equation using the core potential, where n is the number of core electrons. For the potassium atom, the simple calculations give excellent agreement with experiment for ionization potential, transition frequencies and intensities, magnetic susceptibility, and electric polarizability. From a two-electron configuration interaction wave-function for K-, a value for the electron affinity of K is obtained which agrees with experimental values.
    Zusätzliches Material: 6 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100212
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  • 118
    Digitale Medien
    Digitale Medien
    Masthead (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976) 
    Details
    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
    URL: http://dx.doi.org/10.1002/qua.560100301
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  • 119
    Digitale Medien
    Digitale Medien
    Perturbation theory with an approximate perturbation: The effect of charge overlap on interatomic interactions (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 419-428 
    Details
    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 evaluation of interatomic interactions at large separations (R) typically involves neglecting electron exchange, treating the Coulomb interaction between atoms as a perturbation, neglecting third- and higher-order energy contributions, and approximating the Coulomb interaction by a short expansion in spherical harmonics and, usually, powers of R-1. This last approximation, using an approximate perturbing Hamiltonian to evaluate a second-order perturbed energy, is examined here; error bounds and a simple correction are introduced. Three illustrative applications to the H—H+ interaction are given: the error incurred by truncating the spherical-harmonic expansion is bounded, the R-1 expansion is corrected for the overlap of the “atomic” charge distributions, and the R-1 expansion is analyzed to see why it works as well as it does.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100305
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  • 120
    Digitale Medien
    Digitale Medien
    Spin-free quantum chemistry. XVII. The Hückel-Hubbard theory and the Woodward-Hoffmann rulesPresented at the 1975 Sanibel Symposium. The previous paper in the series is Int. J. Quantum Chemistry 9, 171 (1975). (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 511-524 
    Details
    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 have developed a many-body version of Woodward-Hoffmann theory which is capable of rapid computation of π-electronic surfaces. This theory, called the Hückel-Hubbard theory, employs Hückel parameters as reaction coordinates and the Hubbard parameter for electron repulsion. We apply it to the cis-trans isomerization of ethylene and to several pericyclic reactions.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100312
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  • 121
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    Digitale Medien
    From theoretical physics to biology. Proceedings of the Third International Conference ‘From Theoretical Physics to Biology’, Versailles, June 1971. Edited by: M. Marois, Paris. Published by: S. Karger AG, Basel, 1973. Price: $43.00. (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 551-552 
    Details
    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
    URL: http://dx.doi.org/10.1002/qua.560100316
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  • 122
    Digitale Medien
    Digitale Medien
    Masthead (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976) 
    Details
    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
    URL: http://dx.doi.org/10.1002/qua.560100401
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  • 123
    Digitale Medien
    Digitale Medien
    Calculation of j and jm symbols for arbitrary compact groups. II. An alternate procedure for angular momentum (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 599-613 
    Details
    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 various orthogonality and sum rules which the 6j and 3jm symbols satisfy are sufficient to obtain the algebraic formulas for these symbols for SO3 ⊃ SO2. Character theory enters in that the j's and m's occurring in the various sums are given by the triangle rule \documentclass{article}\pagestyle{empty}\begin{document}$$ j_1 \times j_2 = \left| {j_1 - j_2 } \right| \oplus \ldots \oplus \left( {j_1 + j_2 } \right) $$\end{document} together with information on the symmetrized product and the branching, SO3 ⊃ SO2, \documentclass{article}\pagestyle{empty}\begin{document}$$ j \to \left( { - j} \right) \oplus \ldots \oplus \left( j \right) $$\end{document} The resulting calculation is somewhat simpler, algebraically speaking, than previous calculations and has the pedagogical advantage that only the concept of an irreducible representation of a group is required, instead of the more elaborate concept of ladder operators.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100405
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  • 124
    Digitale Medien
    Digitale Medien
    Spin-Orbit coupling in aromatic hydrocarbons: A semiempirical evaluation of the radiative lifetimes of naphtalene and anthracene (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 659-668 
    Details
    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: Singlet-triplet spin-orbit matrix elements, which govern the lowest 3B1u ← 1Ag transition in typical aromatic molecules like naphtalene and anthracene, are calculated with INDO molecular orbitals and the conventional spin-orbit one-electron hamiltonian. The correct order of magnitude of the triplet radiative lifetimes is obtained for the two molecules, when INDO MO coefficients are referred to a symmetrically orthogonalized basis. The possibility of using the semiempirical Hamiltonian is explored using ab initio wave-functions for a few test cases. Reasonably accurate doublet-doublet and singlet-triplet matrix elements have been computed.
    Zusätzliches Material: 6 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100409
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  • 125
    Digitale Medien
    Digitale Medien
    Group theoretical classification of states of a molecular system at definite states of its constituent parts (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 699-714 
    Details
    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 is developed for determining the allowed states of a many-particle system at definite states of the subsystems (impurity ion complexes in crystals, nucleon clusters in nuclei, polyatomic molecules). The advantage of the method proposed here over those previously developed is that the present one is independent of the number of particles in the subsystems. Depending on the value of spin Sa the subsystems are considered either as bosons or fermions. The representation character expression whose expansion gives all the terms 2s+1Γ(α) with a definite value of total spin of the system is written as the product of permutation and orbital factors. The orbital factor is defined in terms of characters of the local point group representations. Some alternative ways of calculating the permutation factor are discussed: a) with the use of tables of reduction of the unitary transformation group U2Sa+1 in a three-dimensional rotation group; b) through the plethysm coefficients; and c) in terms of 3nj-symbols of three-dimensional rotation group. Some examples of application of the method to various systems are presented.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100412
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  • 126
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    Best optimized one-electron wave-functions. II. Isoelectronic series of Li, Be, B, and C (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 733-737 
    Details
    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 study of selected electronic properties for isoelectronic series of Li, Be, B, and C has been presented. The study is based on the recently developed procedure of optimization of atomic spin-orbitals.
    Zusätzliches Material: 6 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100503
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  • 127
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    Digitale Medien
    Theory of the infrared spectra of the hydrogen bond in molecular crystals (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 747-760 
    Details
    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 general model for the vibrational interactions of the hydrogen bonds in molecular crystals is presented. The energy and the intensity distributions of the IR spectra of the 1-methylthymine and uracil crystals are correctly reproduced.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100506
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  • 128
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    Many-electron theory in the Waller-Hartree spin-free method (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 791-797 
    Details
    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 many-electron theory is developed for the determination of pure spin state wave-functions and energies to avoid the difficulties in doing integration. The Waller-Hartree pure spin state wave-functions are very convenient for this purpose. The required explicit formulas for the values of the Waller-Hartree wave-functions Y(S, M) and HY(S, M) at some physical points are produced, where local orthonormal orbitals are used to simplify the calculation of HY(S, M). A method for the construction of these orbitals is given, and a transformation formula is also given to show the interchangability between the local energy expression and the conventional expectation energy integral.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100510
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  • 129
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    Combined CI-HY studies of atomic states. IV. The four lowest 1S and four lowest 1P states of He and the lowest 1S and 1P states of H-1 (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 853-866 
    Details
    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: Combined CI-HY method calculations are reported for the ground and first three excited S states of He with an error on the order of 10-7 a.u. within the same 120-term basis. For He 1P, the four lowest states are obtained with an error ≤2 × 10-6 a.u. within the same 102-term basis. H-1 S and 1P states are also treated by the same CI-HY technique. The utility of an spd Slater-type orbital, rijv, v = 0, 1 basis is investigated, with indications that it might be an excellent basis for states of first row atoms.
    Zusätzliches Material: 8 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100514
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  • 130
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    Digitale Medien
    Energy bands of sp-hybrid crystals in the many-neighbor approximation (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 867-872 
    Details
    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 many-neighbor approximation (MNA) is a molecular orbital approach in which the nth nearest-neighbor interaction is written in terms of the nth power of the next-nearest-neighbor (NNN) interaction parameter ρ(〈1). By adopting such an approach, an examination is made of the effect of the MN interactions on the crossed-band structure of sp-hybrid crystals. The results obtained show that the MN interactions cause the two allowed bands to expand, with increasing ρ, at the expense of the band gap. The significance of this gap reduction for Shockley surface states is briefly discussed.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100515
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  • 131
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    Digitale Medien
    Calculation of intermolecular interactions within the PCILO framework (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 909-916 
    Details
    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 PCILO method was used to calculate the intermolecular interaction of London-van der Waals type, hydrogen bonding type, and charge transfer type interactions, respectively. The stabilization energies of the calculated supermolecules are: 0.85 kcal · mole-1 for the nonane dimer,4.15 kcal · mole-1 for the water dimer, and3.60 kcal · mole-1 for the butene-2-cis-Li+ complex.The analysis of the individual contributions of the energy reflects well the mechanism of the intermolecular interaction.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100519
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  • 132
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    Digitale Medien
    Generating functions for oscillator matrix elements (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 951-954 
    Details
    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: Two general harmonic oscillator elements \documentclass{article}\pagestyle{empty}\begin{document}$$ \left\langle m \right|\hat x^s \hat p\left| n \right\rangle $$\end{document} and \documentclass{article}\pagestyle{empty}\begin{document}$$ \left\langle m \right|\exp \left[ { - \alpha \left( {\hbar /m*\omega } \right)\hat x^2 } \right]\exp \left( {\beta \hat x} \right)\left| n \right\rangle $$\end{document} are derived by a generating function method using operator techniques which contain practically all one- and two-centre integrals with equal frequencies of chemical physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100604
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  • 133
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    On the hypervirial theorem and the scaling problem (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 975-983 
    Details
    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: It is shown that wave-functions obtained by a limited number of off-diagonal hypervirial relations are often out of scale. Optimum scaling of these functions so as to satisfy the virial theorem gives highly improved wave-functions and expectation values. The harmonic oscillator problem is treated as an example.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100608
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  • 134
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    Digitale Medien
    Molecular orbital interpretation of isomer shifts and quadrupole splitting of the mössbauer γ-line in the compounds of Antimony and Tin (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 993-1005 
    Details
    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 parameters in the Mössbauer spectroscopy, electric field gradient (EFG), and change in the charge density at the nucleus site Δψ2(0) are evaluated on the basis of the CNDO/II method for various compounds of antimony and tin and compared with experimental data. The correlation between the isomer shift adn the quadrupole splitting with these electronic parameters is used to evaluate δR/R and Q and compared with the results of other workers. Different methods for the theoretical interpretation of the Mössbauer parameters are discussed. It was found that Molecular Orbital (MO) methods give quite reliable results for antimony and tin compounds and can be used for elucidating the bonding mechanism in these compounds.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100610
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  • 135
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    Digitale Medien
    A study of Löwdin's criterion for completeness of basis sets (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1049-1056 
    Details
    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: Löwdin has formulated a useful criterion for testing the completeness of an expansion basis set. From this criterion one may obtain an incompleteness coefficient for a truncated (finite) basis set. We have investigated the significance of this incompleteness coefficient for some of the basis sets we have used in our recent calculations of bounds to quantum mechanical properties. The similarity of the convergence properties between our bounds and the incompleteness coefficient suggests that Löwdin's criterion is likely to be useful in practice.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100615
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  • 136
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    Digitale Medien
    Electronic energies of the hydrogen molecule D′∏u and B″ Σu+ states (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1071-1073 
    Details
    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: Calculations of the electronic energies and wave-functions for the hydrogen molecule D'∏u and B″Σu+ states have been carried out at the estimated curve crossing distance of 1,5307 atomic units. The results show good agreement with previous calculations.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100618
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  • 137
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    Digitale Medien
    Announcements (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1089-1090 
    Details
    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
    URL: http://dx.doi.org/10.1002/qua.560100624
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  • 138
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    Digitale Medien
    Masthead (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976) 
    Details
    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
    URL: http://dx.doi.org/10.1002/qua.560100201
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  • 139
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    Digitale Medien
    The use of partitioning technique in the solution of operator equations for ionizations and excitations (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 233-247 
    Details
    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: An inhomogeneous operator equation is associated with the equations of motion for ionization- and excitation operators. The partitioning technique is applied to solve the equation. Formal expressions for the ionization- and excitation operators are obtained and examples of approximations to these are given.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100205
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  • 140
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    Digitale Medien
    Exclusion principle and the symmetry adapted wave-functions (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 299-305 
    Details
    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 of various spin-dependent and spin-free methods are examined from the point of view of the requirements of the exclusion principle and the spin projection. It is shown that the “two-rowed” or “two-columned” requirements of the standard Young tableaux are necessary but not sufficient to replace the “antisymmetry” requirement of a wave-function and to be regarded as exclusion principle. The symmetry adapted wave-functions which are constructed from the matric basis ers[λ] may not satisfy the exclusion principle and, hence, their usages are open to question. The appropriate symmetry adapted wave-functions which satisfied the exclusion principle are given for any pure spin state. We have also shown that the structure operators NirPir for bond functions are spin projectors in the Waller-Hartree double-antisymmetrized space only, and should not be used in the Hartree product space. Furthermore, if the corresponding matric operators PirNirPir are used in the Hartree product space, then the wave-functions thus constructed may not be antisymmetric with respect to the permutations of indistinguishable electrons.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100209
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  • 141
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    Digitale Medien
    Light absorption at high intensities. Comparison of quantum theory and semi-classical results (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 359-377 
    Details
    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: An error in the author's previous treatment of the interaction of an absorber with high intensity light is noted. The correct development of Mower is applied to determine the amplitude of the initial state of the radiation-matter system. Comparison of the quantum theory solution for a damped absorber exposed to a square light pulse with the results of semiclassical theories based on the undamped optical Bloch equations is effected by determining the effective in- and out-of-phase components of the transition dipole response.In general, the out-of-phase (or absorptive) part of the transition dipole is zero at the outset and strongly time-dependent at short times, evolving to a steady-state value at longer times. For resonance radiation the system exhibits either overdamped irreversible decay or underdamped oscillations, depending upon the relative magnitudes of the incident light intensity and the radiative damping rate. Specific results are presented for a variety of limiting values of the physical parameters, including light intensity, damping rate, and amount of off-resonance.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100213
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  • 142
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    Digitale Medien
    Singlet and triplet excited state electric dipole polarizabilities of conjugated hydrocarbons (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 429-437 
    Details
    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: First excited singlet and triplet electric dipole polarizabilities are reported. The π polarizability is calculated by means of a modified Rayleigh-Schrödinger perturbation theory and an SCF-LCAO basis. The σ contribution is included by an additive scheme. The polarization of the σ electrons is partially accounted for through an empirical correction. Results compare satisfactorily with a configuration interaction perturbation calculation.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100306
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  • 143
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    Matrix elements for an approximate ab initio π-electron theory (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 473-493 
    Details
    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: This work involves the derivation of approximate forms for the matrix elements of an ab initio π-electron molecular orbital theory. The result may be described as a complete neglect of differential overlap mathematical formalism plus σ-π exchange. The basis set of π atomic functions for these derivations is a set of approximate Löwdin orthogonalized atomic orbitals (LOAO's) produced by successive pairwise orthogonalization. Using these functions, we derive approximate equations for the one-electron integrals of molecular orbital theory, αμLOAO and βμνLOAO, which, for the first time, show the effects of overlap-coupling in a molecule. Many new methods of approximation enter the theory. There are approximate equations for π-electron, nuclear attraction potentials and for π-electron, σ-core repulsion potentials, all approximations are compared to more accurate calculations where possible. A mechanism is also included for testing the effects of σ-charge shifts upon the results of the π-electron calculations.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100310
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  • 144
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    Digitale Medien
    Similarity in the pattern per atom-pair in benzene of contributions to total energy or total overlap populationsWorkshop Note, Quantum Biology Session, International Symposium Quantum Biology and Quantum Pharmacology, Sanibel Island, Florida, January 1975. (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 543-544 
    Details
    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 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100314
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  • 145
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    Digitale Medien
    Drug-Receptor and Drug-Enzyme Interactions: A Basic Approach (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 555-557 
    Details
    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
    URL: http://dx.doi.org/10.1002/qua.560100319
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  • 146
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    Digitale Medien
    Calculation of j and jm symbols for arbitrary compact groups. I. Methodology (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 581-598 
    Details
    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 systematic method is established for computing the coupling coefficients associated with arbitrary compact groups using only the general properties of the coefficients and the specific character theory of the relevant groups. The basic character theory is first outlined. Then a primitive set of 6j symbols is defined and their computation sketched with careful attention being given to matters of phase fixing. A recursive method is developed for calculating arbitrary 6j symbols using the primitive set. Finally, a primitive set of 3jm factors is set up and then the general 3jm factors computed recursively.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100404
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  • 147
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    Digitale Medien
    The simulated ab initio molecular orbital technique. VI. Open-shell radicals in the spin restricted formalism (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 629-642 
    Details
    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 simulated ab initio molecular orbital (SAMO) method previously applied to RHF closed-shell and UHF open-shell situations has been applied to open-shell radicals, such as the butyl radical and the pentyl radical, within the RHF open-shell framework. The open-shell Hartree-Fock theory is developed such that a rapidly convergent iterative method for evaluating the SAMO wave-function can be employed. Results closely parallel those for the same systems using the UHF method and are of comparable accuracy to SAMO closed-shell results.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100407
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  • 148
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    Digitale Medien
    Announcements (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 717-717 
    Details
    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
    URL: http://dx.doi.org/10.1002/qua.560100414
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  • 149
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    Digitale Medien
    Spin-Extended Hartree-Fock calculation for hydrocarbon π-radicals (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 761-769 
    Details
    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: An iterative method of solving the Mestechkin spin-extended Hartree-Fock equations is proposed. On this basis projected and spin-extended values of energies and spin densities for some hydrocarbon π-radicals are calculated. Relations among UHF, ASA, AA, projected, and spin-extended energies are discussed.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100507
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  • 150
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    Digitale Medien
    Integral Hellmann-Feynman computations on H3ABHn - H2ABHn+1 rearrangements (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 21-35 
    Details
    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: Extensively optimized Lewis orbital (Frost model) structures are reported for CH3N, CH3NH+, CH3CH, CH3CH2+, CH3BH2, CH2NH, and CH2NH2+ (spiro and planar). Electronic energy differences between these isoelectronic species were estimated by the integral Hellmann-Feynman (iHF) formula, with the hope that satisfaction of the Hellmann-Feynman conditions would lead to accurate iHF values of energy changes. We observed a strongly nonlinear relation between the iHF error and the departure of the overlap of wave-functions of the structures from unity. MO computations in common orbital (not determinantal) basis sets for CH3NH+—CH2NH2+ (planar), CH3N—CH2NH, and CH3CH—CH2CH2 produced greatly improved iHF estimates of energy changes, reducing errors by as much as 80 times. Certain features of the static optimum structures and the transition densities suggested that the syn path for rearrangement of methyl carbene to ethylene is a general feature of rearrangements in these systems.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100104
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  • 151
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    Digitale Medien
    Best optimized one-electron wave-functions. IV. Ionization energies of atoms (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 743-746 
    Details
    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: On the basis of the previously described method for optimization of one-electron wave-functions, a simple procedure has been developed to determine the ionization energies in atomic cases. The procedure gives all the ionization energies at once with relatively high accuracy. This is possible due to optimal distribution of the total electron charge between the individual spin-orbitals.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100505
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  • 152
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    Digitale Medien
    Hybrid Slater-Gaussian-type 1s orbitals for the 1∑g+ ground state of H2 and He2++ (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 781-789 
    Details
    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: Introduction of noninteger powers of r (or the elliptical coordinate ξ) in the definition of the 1s AO is shown to give better approximate wave-functions for the ground states of H2 and He2++ than other functions of comparable complexity. This trend is examined for various definitions of hybrid Slater-Gaussian orbitals using a limited CI. The best optimized single-term expansion energy is only 0.000160 a.u. above the “SCF limit” for H2 at R = 1.4 a.u. and 0.000382 a.u. for He2++ at R = 1.3 a.u.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100509
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  • 153
    Digitale Medien
    Digitale Medien
    Generalized spherical functions in the theory of many-electron atoms (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 837-852 
    Details
    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 new method for finding non-relativistic and relativistic wave-functions of an electron moving in the field of a nuclear charge in the jj coupling scheme is proposed. It is based on the usage of generalized spherical functions. The mathematical apparatus necessary to find the expressions for matrix elements of the non-relativistic and relativistic energy or electron transition operators is developed. The formulas obtained for these matrix elements are more convenient than those usually used in jj coupling scheme; only their radial integrals and some phase multipliers depend on orbital quantum numbers.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100513
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  • 154
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    Digitale Medien
    I. Lineare Fehlerminimisierung Ein Verfahren zur Eigenwertberechnung bei Schrödinger-Operatoren (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 873-885 
    Details
    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 variational principle is derived from the spectral theorem of self-adjoint operators. The principle allows to calculate simultaneously upper and lower bounds for each point of the spectrum. For Schrödinger operators this method of error minimization is reduced to a series of matrix diagonalizations using an iterative process and is linearized in this way. The convergence of this method and the equivalence with the nonlinear problem of variation are proven.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100516
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  • 155
    Digitale Medien
    Digitale Medien
    II. Eigenwertberechnung beim Dreikörperproblem (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 887-899 
    Details
    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 convergence and the quality of approximation of the variational method developed in part I are tested using the He atom as an example. For the three-body problem the inner products and the norms were explicity expressed as functions of the optimization parameters. The method permits calculation of upper and lower bounds for the ground state of helium.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100517
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  • 156
    Digitale Medien
    Digitale Medien
    On the solution of the N-completeness problem (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 937-940 
    Details
    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 solution is given for the problem of N-completeness which arises in practical calculations for many electron systems because of the necessity of employing a finite basis set of antisymmetric two-particle functions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100602
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  • 157
    Digitale Medien
    Digitale Medien
    Radial moment analysis of isovalent hybridization in N2 (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 955-960 
    Details
    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 radial moment analysis has been performed for the Hartree-Fock molecular orbitals of the nitrogen molecule. The objective of the analysis was to determine the extent of isovalent hybridization in even and odd sigma molecular orbitals. The radial moment analysis for the LC-SCF-AO fragments of the 2σg, 2σu, and 3σg molecular orbitals substantiates Mulliken's earlier conjecture concerning promotion into 3s atomic orbitals for the 3σg molecular orbital. The concept of free isovalent hybridization is discussed in terms of the atomic orbital shape defined by the extracted moments.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100605
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  • 158
    Digitale Medien
    Digitale Medien
    Upper and lower bounds to critical values of the Hartree operator (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 985-992 
    Details
    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: Upper and lower bounds for the minimal critical energy E of the Hartree operator for helium are calculated. We show that a Ritz analogous procedure for the calculation of the upper bounds converges to the exact value. The lower bound to E yields that the ground state EH of the helium atom is strictly lower than 2E.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100609
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  • 159
    Digitale Medien
    Digitale Medien
    Complex molecular orbital method: Open-shell theory (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1025-1035 
    Details
    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 single-determinant open-shell formalism for complex molecular orbitals is developed. An iterative algorithm for solving the resulting secular equations is constructed. It is based on a sequence of similarity transformations and matrix triangularizations.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100613
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  • 160
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    Digitale Medien
    The N2 problem in molecular CI calculations (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1061-1070 
    Details
    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 possible existence of spurious terms increasing as the square of the number of electrons is theoretically proved for the CI treatments of molecules limited to single and double excitations, and is revealed by some numerical calculations (alcanes and juxtaposed hydrogen molecules). An improved perturbation scheme is suggested in order to evaluate the CI energy lowering more carefully. Covergence difficulties are found for larger systems (benzene).
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100617
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  • 161
    Digitale Medien
    Digitale Medien
    Symmetry property of Löwdin's “alpha” function (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1081-1082 
    Details
    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
    URL: http://dx.doi.org/10.1002/qua.560100621
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  • 162
    Digitale Medien
    Digitale Medien
    Lattice dynamics with second neighbor interactions. II. Green's formula (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 191-216 
    Details
    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 satisfactory definition of spectral density for the normal modes of lattice dynamics problems requires the study of singular recurrence relations which is carried out in detail for one-dimensional chains with pth neighbor interactions. The relationship of transfer matrices to the dynamical matrix is explored in order to obtain Green's formula. By using Green's formula, a mapping is defined between Vn, whose basis is formed from the normal modes of vibration of an n-particle chain, and V2p, which is the space of boundary conditions for the recurrsion equations. Most of the properties of this mapping may be deduced from a symplectic bilinear form in V2p which is associated with the Hermitean inner product in Vn. This symplectic form defines a geometry which is invariant under the recursion relation, as well as canonical initial and boundary conditions, and a maximal isotropic subspace which may be used to determine square summability of the normal modes and the spectral density in the limit as the number of particles becomes infinite.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100202
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  • 163
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    Digitale Medien
    Errors in the calculations of first-order and second-order energy perturbationsResearch Supported by NATO Research Grant No. 930. (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 249-259 
    Details
    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 consider the calculation of first-order and second-order atomic and molecular properties from approximate ground-state wave-functions by using variational procedures for solving the first- and second-order perturbation equations. We evaluate the errors in the final results due to the error in the unperturbed wave-function and to the errors caused by the approximations in solving the perturbation equations. By combining slightly different results we can eliminate all first-order errors. Our analysis covers situations where perturbation expansions of the error in the ground-state wave-function are not feasible and it includes the effects due to approximations in solving the perturbation equations.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100206
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  • 164
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    Digitale Medien
    The spin-density-functional formalism for quantum mechanical calculations: Test on diatomic molecules with an efficient numerical method (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 307-323 
    Details
    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 have applied the spin-density-functional (SDF) formalism with the local-spin-density (LSD) approximation to a number of small molecules with the primary aim of testing the approximation for molecular applications. A new numerical method to solve the one-electron wave equation is developed, utilizing the special features of the SDF formalism. We have calculated energy curves, dissociation energies, and equilibrium distances for some diatomic molecules [H2+ (2Σg+, 2Σu+), H2(1Σg+, 3Σu+), He2+ + (1Σg+), and He2(1Σg+)] and the vibrational frequencies of H2. The deviations from the experimental results are typically 1/2 eV for the energies and ≤ 0.1 Å for the distances. We discuss the LSD approximation using the concept of an exchange-correlation hole and make predictions about the applicability to other molecules. The LSD approximation is compared with the Hartree-Fock and multiple-scattering-Xα methods and some difficulties in the latter methods are pointed out. It is argued that the SDF formalism within the LSD approximation has physical advantages compared to the Hartree-Fock and Xα methods and that it should provide a simple and useful method for a broad range of applications.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100210
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  • 165
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    Digitale Medien
    Applications of a quantum virial theorem to kronig and penney's model and to a diatomic molecule in static approximation (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 225-231 
    Details
    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: Kronig and Penney's model is used to test a new formulation of quantum virial theorem for periodic systems. It is shown that the corrective term to the usual formulation of the virial theorem corresponding to boundary conditions is of importance and gives correct energy values for the system. Application of the virial theorem to a diatomic molecule also shows an important boundary condition correction if the distance of the nuclei is slightly different from equilibrium position, in accordance with the above correction.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100204
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  • 166
    Digitale Medien
    Digitale Medien
    Heat transfer in a packed bed (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 198-199 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220129
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  • 167
    Digitale Medien
    Digitale Medien
    Drop size distributions and coalescence frequencies of liquid-liquid dispersions in flow vessels (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 289-297 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A flash photomicrographic method and modified dye-light transmittance technique are employed to measure size distributions and mixing frequencies in a turbulently agitated flow vessel. This liquid-liquid dispersion is nearly spatially homogenous. Mixing frequencies are strongly dependent on impeller speed and moderately dependent on holdup fraction.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220211
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  • 168
    Digitale Medien
    Digitale Medien
    Performance of rotary flow cyclones (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 394-398 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: An analysis of the operation of the rotary flow cyclone suggests that no dust below 1μ will be captured in this equipment under normal operting conditions, and that performance will not deteriorate with the use of a dirty secondary flow. Experimental data support these conclusions.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220224
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  • 169
    Digitale Medien
    Digitale Medien
    Calculation of supersaturation ratios of flue gas scrubbing slurries (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 403-405 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220228
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  • 170
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    Digitale Medien
    A comparison of enthalpy prediction methods (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 409-411 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220231
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  • 171
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    Digitale Medien
    Mixing - principles and applications, by Shinji Nagata, Published by Halsted Press, 458 pages, $32.50 (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 412-413 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220234
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  • 172
    Digitale Medien
    Digitale Medien
    Practical realizations in process modeling: Part II. The approximation problem (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 309-315 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The composite algorithm derived in Part I is used to construct models from pulse responses of lumped and distributed systems, as well as an empirically measured residence time density. Along the way, salient points in the numerical implementation of the algorithm are indicated. In the present recursive procedure, the initial transient is predicted accurately by lower-order partial realizations; successive partial realizations involve progressively longer tails of the pulse response. The zeroth moment of the impulse response is used to advantage when realizations with no zeros are appropriate.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220213
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  • 173
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    Digitale Medien
    Mathematical models of the monolith catalytic converter: Part II. Application to automobile exhaust (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 343-353 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Calculations are done for a series of mathematical models for a monolith catalytic converter to oxidize carbon monoxide in automobile exhaust. Phenomena studied include axial conduction in the wall, diffusion and conduction in the gas in a transverse direction perpendicular to the flow direction, multiple steady states, and transients giving wall temperatures exceeding the adiabatic temperature.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220217
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  • 174
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    Digitale Medien
    Separation of nonlinearly sorbing solutes by parametric pumping (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 369-376 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A rigorous mathematical analysis shows that parametric pumps can separate, concentrate, and recover in pure form all components of a multi-solute mixture. The obtained separation cannot be predicted by existing linear models. Criteria for determining steady periodic separations of binary mixtures are discussed in detail for batch and continuous systems.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220220
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  • 175
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    Digitale Medien
    Handbook of plastics and elastomers, Charles A. Harper, Editor-in-Chief, 1024 pages, 525 Illustrations, McGraw-Hill Book Company, $39.50 (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 413-413 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220236
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  • 176
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    Digitale Medien
    Letters to the editor (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 415-415 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220239
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  • 177
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    Digitale Medien
    Multicomponent, multiphase vapor-liquid equilibrium data from the method of intersecting isochores (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 399-400 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220226
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  • 178
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    Digitale Medien
    Long range attractive forces for hydrogen-light hydrocarbon pairs (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 405-407 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220229
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  • 179
    Digitale Medien
    Digitale Medien
    Studies in chemical process design and synthesis II. Optimal synthesis of dynamic process systems with uncertainty (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 539-549 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The concept of the optimal synthesis of dynamic process systems with uncertain parameters is introduced. A structure parameter approach is used to theoretically derive the necessary condition for the optimal performance system structure, and an effective algorithm for implementing the synthesis method is presented. The results are applied to the optimal synthesis of a reactor-separator system for the dynamic start-up of two reaction systems.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220318
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  • 180
    Digitale Medien
    Digitale Medien
    The static electrification of particles in gas-solids pipe flow (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 558-564 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Electrostatic characteristics in gas-solids flow in a metal pipe are studied both theoretically and experimentally with particular attention to the collision between particles and pipe wall. Effects of gas velocity and particle diameter on the electrification are also examined.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220320
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  • 181
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    Digitale Medien
    Development and application of a simulation model for three-phase distillation (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 582-589 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The model of the multicomponent, multistage distillation column has been extended to three coexisting phases. The new model contains the well-known modeling equations of the two-phase distillation column as a special case. The versatility of the new simulation model is demonstrated with practical distillation problems.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220324
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  • 182
    Digitale Medien
    Digitale Medien
    On the importance of the inertial terms in the modeling of flow maldistribution in packed beds (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 600-603 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220329
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  • 183
    Digitale Medien
    Digitale Medien
    Improving efficiency of electrostatic precipitation by physicochemical modification of the electrical resistivity of flyash (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 730-736 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Theory and experiment show that lowered resistivity of fly ash, frequently caused by adding conditioning agents to flue gas to improve efficiency of electrostatic precipitation, is caused by capillary condensation of liquid at the contact points of ash particles, thereby providing additional pathways for flow of electrical current.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220415
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  • 184
    Digitale Medien
    Digitale Medien
    An examination of the adaptive random search technique (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 744-750 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Random search procedures have recently been successfully applied to the optimization of a variety of chemical engineering problems, including optimization of chemical processes by flow sheet simulation. These procedures represent the independent variables as random variables described by probability distributions. The adaptive random search procedure centers the distribution for each variable about the best search point found and examines this region for a better point. Thus, this technique has the ability of continuously moving the search region toward the optimum, which is particularly advantageous in following constraints.This study examines the efficiency of the adaptive random search technique as applied to six different problems, which have been previously solved by various other techniques.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220417
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  • 185
    Digitale Medien
    Digitale Medien
    A method of moments for measuring diffusivities of gases in polymers (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 724-730 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A method of moments has been formulated for the determination of the diffusivity of a gas in a polymer from a step response in a continuous permeation chamber. Contributions of system components other than the polymer are easily factored out to determine the contribution of the polymer alone, and this contribution is then analyzed to calculate the diffusivity. The method has been applied to the measurement of the diffusivities of sulfur dioxide in PTFE (Teflon) and fluorosilicone rubber tubes over a wide temperature range.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220414
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  • 186
    Digitale Medien
    Digitale Medien
    On the extension of the model of matrix acid stimulation to different sandstones (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 799-805 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A model was developed for the acidization of various sandstone cores which successfully describes the flow and reaction in the porous media during acidization. A comparison of the experimental results of various investigators shows excellent agreement with the results predicted by the authors with the model.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220426
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  • 187
    Digitale Medien
    Digitale Medien
    Stability of reaction and transport processes, Morton M. Denn. Prentice-Hall, Inc., Englewood Cliffs, N.J., 243 pages, $ (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 813-813 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220430
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  • 188
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    Digitale Medien
    Errata (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 814-814 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220435
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  • 189
    Digitale Medien
    Digitale Medien
    Shear viscosity of native and enzyme hydrolyzed amioca starch pastes (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 832-840 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Shear viscosity of an Amioca starch paste undergoing hydrolysis by immobilized α-amylase is shown to follow a power law behavior. The power law constants are uniquely related in a way which reduces the power law to a dimensionless form, a result previously reported only for retrograding starch and coagulating milk. The concept of a total hydrodynamic volume [Amioca starch molecules (amylopectin) plus associated immobilized liquid] is extended to concentrations above the dilute solution regime. A molecular interpretation is proposed for the shear viscosity behavior of Amioca starch pastes vs. extent of starch hydrolysis.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220504
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  • 190
    Digitale Medien
    Digitale Medien
    Denitrification kinetics in packed beds (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 851-855 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Bench scale packed columns were used to study the kinetic behavior of biological denitrification. After tracer studies were run to determine flow characteristics, steady state nitrate profiles were determined. A first-order rate expression with an Arrhenius temperature dependence is an adequate model of the reaction for nitrate-nitrogen concentrations of 〈 100 mg/l and temperature of 5° to 20°C. The rate constants are proportional to the packing surface area.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220506
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  • 191
    Digitale Medien
    Digitale Medien
    On the dynamics of fluid interfaces. Part II (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 879-882 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Ultra high-speed motion picture photography is used to measure the decay and frequency of drops of liquid in air and of air cavities in liquids. Consequent to the belief that surface active agents induce dynamic interfacial properties, a very clean system is used, and experiments are performed with triple distilled water, tap water, and known aqueous solutions of ionic and nonionic surfactants. Experimental results yield good qualitative agreement with the theory. The theoretical and experimental studies show the system to be a new and promising technique for the quantitative evaluation of the various interfacial viscous and elastic properties.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220510
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  • 192
    Digitale Medien
    Digitale Medien
    Selective hydrogenation and mass transfer in a fixed-bed catalytic reactor with gas-liquid concurrent upflow (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 904-909 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Reaction rates of selective hydrogenation of phenylacetylene (PA) and styrene were studied in a packed-bed reactor with concurrent gas and liquid upflow. The surface reaction rates were expressed by the reaction between adsorbed PA or styrene and dissociated hydrogen atoms competing for the same active sites. The contributions of mass transfer rate were determined, and better selectivity conditions were discussed.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220514
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  • 193
    Digitale Medien
    Digitale Medien
    Diffusion of hydrocarbons in 13X zeolite (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 882-886 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The kinetics of sorption of four representative hydrocarbons in 13X zeolite crystals have been investigated at temperatures within the range 409 to 513°K and pressures 0.1 to 100 torr. Extensive diffusivity data are presented showing the dependence on sorbate concentration and temperature. The form of the concentration dependence of the diffusivity for these systems is very similar to that of the small monatomic and diatomic molecules in 5A zeolite. This similarity is understandable, since the key factor which determines the diffusion behavior is the relative size of diffusing molecule and sieve window. For these hydrocarbons in the 13X sieve, as for the monatomic and diatomic gases in 5A, the critical diameters of the diffusing molecules are all appreciably smaller than the free diameter of the windows.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220511
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  • 194
    Digitale Medien
    Digitale Medien
    On the applicability of the linear stability theory (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 937-938 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220523
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  • 195
    Digitale Medien
    Digitale Medien
    A mixture theory formulation for particulate sedimentation (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 938-940 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220524
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  • 196
    Digitale Medien
    Digitale Medien
    An empirical method for evaluating critical molar volumes (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 950-952 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220530
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  • 197
    Digitale Medien
    Digitale Medien
    Applied optimal control, revised printing, Arthur E. Bryson, Jr. and Yu-Chi Ho, Hal-sted Press, division of John Wiley & Sons, Inc., New York (1975), 481 pages (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 958-958 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220534
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  • 198
    Digitale Medien
    Digitale Medien
    Masthead (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976) 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220601
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  • 199
    Digitale Medien
    Digitale Medien
    Adsorption of nitric oxide in aqueous slurries of activated carbon: Transport rates by moment analysis of dynamic data (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 961-970 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Moment analysis of input-response data for three-phase slurry reactors is shown to be useful for detrmining mass trasnport rate coefficients. Data for the nitric oxide-water activated carbon system indicated that bubble-to-liquid transport, intraparticle diffusion, and the adsorption step could all influence the adsorption rate for high concentrations of carbon particles.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220603
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  • 200
    Digitale Medien
    Digitale Medien
    Mass transfer of dissolved gases through tubular membrane (1976)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 22 (1976), S. 1000-1006 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Mass transfer characteristics are studied theoretically and experimentally for dissolved oxygen and carbon dioxide in fully developed laminar flow through a gas permeable membrane tubing. The gas transfer rate is correlated with the liquid flow rate and tubing size. Membrane resistance together with liquid phase resistance determine the overall mass transport rate.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690220608
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