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  • Computational Chemistry and Molecular Modeling
  • Engineering
  • 1990-1994
  • 1965-1969  (136)
  • 1969  (136)
Collection
Keywords
Publisher
Years
  • 1990-1994
  • 1965-1969  (136)
Year
  • 1
    Electronic Resource
    Electronic Resource
    Zur konstruktion von energiehyperflächen (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 131-139 
    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: An analytical approximation for the hypersurface E (pr-approximation) is given using the two- and three-center-functions pλμ and rμνλ, which is valid for any number N of atoms and is invariant with respect to the number of centers in its analytical structure (rule of construction). This is valid too if N is reduced either by the association of atoms or by transitions to infinity. pλμ can be fixed by two-center-systems. But rμνλ is still free except for the fulfilling of some simple requirements. The rule of construction proposed for E is an example for using so-called analytical computers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030117
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  • 2
    Electronic Resource
    Electronic Resource
    Cluster expansion analysis for delocalized systems (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 149-167 
    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 general formulas which are convenient for cluster analysis of a configuration interaction wave function are presented. These formulas are then used for cluster analysis of the “complete” configuration interaction wave functions of the π-electronic models of benzene and butadiene obtained with a semiempirical method of the Pariser-Parr-Pople type using three different parameterizations. For butadiene the calculations are carried out with Hückel, Hartree-Fock, and Brueckner molecular orbitals. The results clearly indicate that Sinanoǧlu's statement [1, 2], concerning the relative unimportance of the linked parts of the tetraexcited state coefficients in the ci expansion, is justified for these delocalized systems.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030202
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  • 3
    Electronic Resource
    Electronic Resource
    Some calculations on the hydrogen bond: The system LiH ⃛ Li+ (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 219-224 
    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: Some calculations are presented on the hydrogen bond using a perturbation theory approach. Results confirm indications of earlier work that perturbation theory is capable of giving a reasonable description of hydrogen bonded systems.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030207
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  • 4
    Electronic Resource
    Electronic Resource
    Reactivity of the photoexcited organic molecule. Proceedings of the Thirteenth Conference on Chemistry at the University of Brussels, October 1965. Published by : Interscience Publishers, London, New York, Sydney, 1967. Price: $15 (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 245-246 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030210
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  • 5
    Electronic Resource
    Electronic Resource
    Masthead (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969) 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030301
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  • 6
    Electronic Resource
    Electronic Resource
    On the behaviour of the wave function for the 23S state of the two-electron atom in the region where both electron-nuclear distances are small (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 297-301 
    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 expansion of the wave function for the 23S state of the two-electron atom in the neighbourhood of the singularity at r1 = r2 = 0 is considered. The restrictions imposed on the variational functions by this expansion are discussed. For the 23S state of He, Li+, N5+ the behaviour of the variational function based on the Fock expansion in the neighbourhood of this singularity is investigated. The agreement of the variational coefficients with the theoretical coefficients is satisfactory. The calculated values of E and 〈δ(r2)〉 for He, Li+, N5+ are given.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030305
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  • 7
    Electronic Resource
    Electronic Resource
    Long-range interactions between atoms and charges by double-perturbation treatment (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 317-325 
    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 method of calculating the energy of the long-range interaction between atoms and charges is presented. Simplification of the solution of the perturbation equations is achieved by a formal use of the “Double-Perturbation Method”. Numerical results for the energies of the 2pσ state of HeH+2 are obtained.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030307
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  • 8
    Electronic Resource
    Electronic Resource
    Masthead (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969) 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030401
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  • 9
    Electronic Resource
    Electronic Resource
    Symmetry adapted functions belonging to the dirac groups (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 445-483 
    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: An earlier analysis of the canonical form of a pair of invertible operators obeying the exchange rule \documentclass{article}\pagestyle{empty}\begin{document}$$ AB = \omega BA $$\end{document} is extended to cover a set of operators, between each pair of which a relation of this type exists; and for which a power of each operator is the unit matrix. Such relations define a system which may be regarded as a generalization of the Dirac matrices of relativistic quantum mechanics. We concentrate upon the group theoretic aspects of such a system and its matrix representations. Applications arise from the fact that all projective representations of finite abelian groups take the form of a Dirac Group. In particular, the representations of the magnetic space groups, which are projective representations of the lattice groups, arise in this manner.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030405
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  • 10
    Electronic Resource
    Electronic Resource
    Accurate variational calculation of upper and lower bounds of dispersion interaction constant of two hydrogen atoms (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 13-15 
    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
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030104
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