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  • Articles  (1,119)
  • Atomic, Molecular and Optical Physics  (1,119)
  • 1985-1989  (1,119)
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  • Articles  (1,119)
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  • 1
    Electronic Resource
    Electronic Resource
    Compliant fields for molecular interactions: Water dimer and formic acid dimer (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 547-557 
    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 redundancy-free internal valence compliance constants of open-chain water dimer and formic acid cyclic dimer have been determined by the combined use of the CNDO/Force method and the compliance constant formalism. The final compliant fields of these dimers have been refined with the help of experimental frequency data.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270504
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  • 2
    Electronic Resource
    Electronic Resource
    One-Parameter double-zeta atomic functions for the hartree-fock energies of helium isoelectronic sequence (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 559-565 
    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 double-zeta atomic functions are characterized by the nuclear charge z of the two-electron atomic system. The Hartree-Fock total energies and the corresponding orbital energies are calculated using various atomic wave functions for the helium isoelectronic sequence. The expectation values rn of various wave functions are also examined. It is found that the accuracy of our one-parameter double-zeta functions corresponds to the accuracy of the usual five-parameter double-zeta functions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270505
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  • 3
    Electronic Resource
    Electronic Resource
    Local exchange-correlation approximations and first-row molecular dissociation energies (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 585-594 
    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: Recent Xα calculations of bond energies and other related properties of first-row diatomic molecules show very encouraging agreement with experiment. In the worst cases, however, the Xα dissociation energies overestimate the experimental values by almost 2 eV. Therefore, we have examined several refinements of the Xα theory and their effects on molecular bond lengths, bond energies, and vibrational frequencies. Among them, gradient corrections to the Xα exchange energy and also some variations of the local spin-density correlation energy approximation are considered. We find that a local exchange-correlation functional with gradient corrections gives dissociation energies in significantly better agreement with experiment than the Xα approximation.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270507
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  • 4
    Electronic Resource
    Electronic Resource
    A theoretical study of tautomerism: 2- and 4-oxopyrimidine and some of their derivatives (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 567-583 
    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: Here we present a detailed study of the theoretical approach to the tautomerization processes considering 2- and 4-oxo-pyrimidine and several of their derivatives. We look into molecular relaxation, suitability of semiempirical methods, and the effect of basis sets size in pseudopotential ab initio calculations. We found that no semiempirical method is suited for studying the relative stability of the tautomers, even ab initio calculations with minimal basis sets. On the other hand MNDO appears to be very useful for molecular relaxation and can be used, as well as Ab initio calculations, for reasonable estimates of relative tautomerization. We also considered the quality of prediction of other parameters, in particular the ionization potentials. We considered the correlation of experimental and theoretical values as a means to adjust the theoretical results to obtain more reliable predictions.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270506
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  • 5
    Electronic Resource
    Electronic Resource
    Relativistic total energy of heavy atomic ions: Dimensionality dependent scaling (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 595-599 
    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 scaling property of the relativistic total energy E (Z, N) established by Marconi and the writer for heavy positive ions with N electrons and atomic number Z is demonstrated, by setting up the self-consistent relativistic Thomas-Fermi equation in d dimensions, to be a special case of the scaling property \documentclass{article}\pagestyle{empty}\begin{document}$$ \begin{array}{*{20}c} {E_d (Z,N,\alpha ) = Z^{{{(4 + 4d - d^2 )} \mathord{\left/ {\vphantom {{(4 + 4d - d^2 )} {d(4 - d)}}} \right. \kern-\nulldelimiterspace} {d(4 - d)}}} F_d ({N \mathord{\left/ {\vphantom {N {Z;\alpha ^2 Z^{{4 \mathord{\left/ {\vphantom {4 {d(4 - d)}}} \right. \kern-\nulldelimiterspace} {d(4 - d)}}} }}} \right. \kern-\nulldelimiterspace} {Z;\alpha ^2 Z^{{4 \mathord{\left/ {\vphantom {4 {d(4 - d)}}} \right. \kern-\nulldelimiterspace} {d(4 - d)}}} }});} {d \ne 4,} \\ \end{array} $$\end{document} α being the fine structure constant.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270508
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  • 6
    Electronic Resource
    Electronic Resource
    Two-Dimensional, fully numerical molecular calculations. IV. hartree-fock-slater results on second-row diatomic moleculesPresent at the 1984 Sanibel Symposium. (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 601-612 
    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: Fully numerical two-dimensional Hartree-Fock-Slater calculations are reported for the diatomic molecules B2, C2, N2, CO, O2, F2, and BF. The model is identical to Becke's but the numerical method is different. Fully numerical ground-state total and orbital energies are reported for the first time. The basis-set truncation error in the LCAO calculations of Dunlap, Connolly, and Sabin influence the third and fourth decimals (in a.u.) of ET and εi respectively. Benchmarks of improved accuracy are provided for dissociation energies, bond lengths, and electronic multipole moments for future assessment of basis-set errors.
    Additional Material: 11 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270509
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  • 7
    Electronic Resource
    Electronic Resource
    Numerical method for the open-shell restricted hartree-fock density-matrix direct calculation (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 653-664 
    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 new computation procedure for direct calculation of the density matrix in the LCAO version of the restricted Hartree-Fock-Roothaan open-shell theory is analyzed. It is proved that the procedure is quadratically convergent and stable to the round-off errors independently of the Fock operator spectrum. The dependence of the limit matrix of the initial matrix is examined.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270603
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  • 8
    Electronic Resource
    Electronic Resource
    On the contribution of A. C. Hurley to theoretical chemistry (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 339-343 
    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: Andrew Crowther Hurley was born in Melbourne, Australia, on 11 July 1926 and received his early education at Melbourne Church of England Grammar School. He graduated from the University of Melbourne with high honors in mathematics and natural philosophy and, in 1949, was awarded his M.A. with first class honors in the school of mathematics for his thesis “The Irreducible Crystal Classes in Four Dimensions,” his supervisor being Dr. Hans Schwerdtfeger. From 1950-1952 he was a member of Trinity College, Cambridge, and was awarded a Ph.D. for his research in theoretical chemistry under Sir John Lennard-Jones. In 1953 he returned to Melbourne and joined what was to become the Division of Chemical Physics of the Commonwealth Scientific and Industrial Research Organization (CSIRO). The award of a fellowship by Trinity College enabled him to spend two more years, 1954-1956, in the Theoretical Chemistry Department of the University of Cambridge, and this was followed by a year with Professor J.C. Slater's solid state and molecular theory group at the Massachusetts Institute of Technology. In 1957 Andrew again returned to the Division of Chemical Physics in Melbourne, where he has remained, except for the academic year 1962-1963, when he was Visiting Professor in Theoretical Chemistry at Iowa State University.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310305
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  • 9
    Electronic Resource
    Electronic Resource
    Exact wave functions for few-particle systems: The choice of expansion for coulomb potentials (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 361-368 
    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: For exact few-particle wave functions the choice of expansion has a strong influence on the ease with which the coefficients may be determined. Some expansions, such as those involving hyperspherical coordinates, require complicated expressions for Coulomb interaction potentials. The choice of expansion provides a possible means for minimizing algebraic problems in determining the exact wave function. The complexity due to the nonseparable terms in the potential occurs at different stages of the solution of the Schrödinger equation when the expansion is transformed. When solving recurrence relations to determine the wave function, it is necessary to understand the relationship between degrees of freedom in the solution and the boundary conditions. The degrees of freedom in the solution must be chosen to ensure that the wave function is continuous and normalizable and that the derivatives are bounded everywhere.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310307
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  • 10
    Electronic Resource
    Electronic Resource
    Analysis of inter-ring coupling effects in N-heterobicyclic π-systems using a structural definition of aromaticity (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 369-382 
    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 purely structural definition of aromaticity based on the average ring bond length and -bond order is proposed. The definition is illustrated for N-heterocycles by reference to theoretical STO-3G and 3-21G geometries and charges for some pteridine derivatives. The treatment focuses on the gross structural changes (i.e., ring size, overall degree of π-electron delocalization, and net ring charges), accompanying chemical changes, such as substitution, tautomerization, ring reduction, and deazination, as well as the structural interdependence of the two rings in a bicyclic ring system.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310308
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