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  • Chemical Engineering  (37)
  • Engineering  (10)
  • Atomic, Molecular and Optical Physics  (7)
  • Wiley-Blackwell  (54)
  • Annual Reviews
  • Springer
  • 1980-1984
  • 1975-1979  (54)
  • 1950-1954
  • 1975  (54)
Collection
Keywords
Publisher
  • Wiley-Blackwell  (54)
  • Annual Reviews
  • Springer
Years
  • 1980-1984
  • 1975-1979  (54)
  • 1950-1954
Year
  • 1
    Electronic Resource
    Electronic Resource
    On the use of Gaussian shell type basis orbitals for single-center expansions. I. Evaluation of integrals (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 635-647 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Formulas are derived for all Hamiltonian integrals required for molecular computations using a novel basis for single-center expansions. The basis orbitals depend exponentially upon α(r - ρ)2 where r and ρ are the distance from center to electron and to a variationally scaled spherical shell, respectively. Comparisons are made between these so-called Gaussian shell orbitals (GSO) and the conventional GTO and STO bases for single-center calculations. A preliminary comparison on H2+ using a single GSO, a non-integer STO, and a GTO gives the optimized energies: -0.51089 a.u., -0.50504 a.u., and -0.50422 a.u., respectively.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090406
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  • 2
    Electronic Resource
    Electronic Resource
    Linear driving force approximations for diffusion controlled adsorption in molecular sieve columns (1975)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 21 (1975), S. 200-202 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690210137
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  • 3
    Electronic Resource
    Electronic Resource
    Phase inversion on sieve trays (1975)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 21 (1975), S. 1210-1213 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690210625
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  • 4
    Electronic Resource
    Electronic Resource
    Polymeric catenanes (1975)
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 15 (1975), S. 70-72 
    Details
    ISSN: 0032-3888
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: A crosslinked polybutadiene containing a cyclic depsipeptide (Valinomycin) has been synthesized in which there is some possibility of threading to produce a catenated structure (polymeric catenane). Unthreaded rings were removed by extraction with toluene. An elemental analysis indicated the yield of threaded rings to be greater than the calculated expected yield. The total amount of threaded Valinomycin present was 0.37 percent. The rings showed no effect on the calorimetric glass transition temperature, but did result in an increase in the tensile modulus.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pen.760150203
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  • 5
    Electronic Resource
    Electronic Resource
    Variational bounds on transition probabilities (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 479-487 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Complementary variational functionals are derived which impose upper and lower bounds on transition probabilities. These functionals are used to yield bounds in terms of sets of sum rules, and illustrative calculations are presented for hydrogen, helium and krypton atoms.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090310
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  • 6
    Electronic Resource
    Electronic Resource
    Energy of interaction of two hydrogen atoms using contracted Gaussian type valence-bond wavefunctions (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 1113-1129 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Valence-bond type wavefunctions based on contracted Gaussian atomic orbitals afford an adequate description of the potential of the ground 1Σg+ state of H2 for a wide range of internuclear separations. Semiempirical techniques for scaling the potential curve are evaluated. An efficient method for optimizing non-linear variables in the wavefunctions is explored.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090617
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  • 7
    Electronic Resource
    Electronic Resource
    Nonrigid molecule effects in molecules with linear or nongeometrically equivalent equilibrium configurationsThis work was supported in part by NSF Grant GP-5535. (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 325-377 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theoretical study is made of the states of nonrigid molecules, extending earlier work to apply Longuet-Higgins' symmetry group of feasible permutation/inversions in two previously untreated cases. The first involves nonrigid molecule processes between different stereoisomers, that is between molecular equilibrium configurations of different geometrical shapes. The second takes into account nonrigid molecule processes in linear molecules. The theory is applied to the specific case of nonrigid molecule effects in the butyl ion C4H9+ (case i), and the form of the nonrigid molecule energy levels and spectra are determined. The theory is also applied to determine the nonrigid molecule energy levels in linear H2F2 (case ii).
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090211
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  • 8
    Electronic Resource
    Electronic Resource
    Quantenchemische untersuchungen zum mechanismus der elektrophilen substitution. I. Zur potentialhyperfläche des systems benzol/h+ (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 923-940 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Results of semiempirical calculations (CNDO/2-FK and MINDO/2 methods) for the σ-π complex problem on protonated benzene are given and compared with previous ones. The semiempirical methods were chosen according to the agreement of their results with new theoretical energy data (EHF + Ekorrel) concerning the classical-nonclassical problem of protonated ethylene. By these methods the corresponding part of the energy surface of the benzene/H+ system is simulated. The stationary points of this surface are found by a gradient method with complete optimization of the geometry. On the basis of this method we determined the energy profile of a reaction coordinate between the classical (σ-complex) and nonclassical (π-complex) cation. The so called strong π-complex is a saddle point between two σ-complex minima and can be interpreted as transition state of 1,2-proton shifts. Hypotheses for possible minimum energy paths of electrophilic attacks in the given region of the surface are discussed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090514
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  • 9
    Electronic Resource
    Electronic Resource
    On the solution of the least-squares local energy variance minimization equations (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 975-980 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The convergence behavior of an iterative procedure proposed by Frost, Kellogg, and Curtis for solution of variance minimization equations is discussed. Use of particular sets of initial parameters in the iterative procedure is shown to yield rapid convergence.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090605
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  • 10
    Electronic Resource
    Electronic Resource
    Potential surface crossings for diatomic molecules (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 119-131 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We study the nonradiative processes in diatomic molecules produced by a potential surface crossing in terms of a generalized optical potential containing an absorptive and a resonant part. The theory is applicable to inelastic atomic scattering, predissociation, accidental predissociation and collisionally induced dissociation. The coupling term between the electronic surfaces (in the diabatic representation) is evaluated semiclassically in terms of the “inelastic action” s. While the Landau-Zener formula is obtained from a linearized function of s, a more realistic form is proposed as a rational fraction in s.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090112
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