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  • Computational Chemistry and Molecular Modeling  (2,365)
  • Wiley-Blackwell  (2,365)
  • Blackwell Publishing Ltd
  • 1990-1994  (2,365)
  • 1950-1954
Collection
Keywords
Publisher
  • Wiley-Blackwell  (2,365)
  • Blackwell Publishing Ltd
Years
Year
  • 11
    Electronic Resource
    Electronic Resource
    The use of localized molecular orbitals and the polarization propagator to identify transmission mechanisms in nuclear spin-spin couplings (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 663-677 
    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 extension of the IPPP (inner projections of the polarization propagator) method to theoretically analyze transmission mechanisms of indirect nuclear spin-spin couplings is presented. The localization technique used is modified so that all the canonical molecular orbitals of a compound may be localized to represent chemical bonds, lone pairs, and the corresponding antibonding molecular orbitals. These localized molecular orbitals, together with the polarization propagator, are used to obtain an intuitive picture of how a coupling is generated as a sum of terms, each one consisting of two particle-hole single excitations. This picture can be used to identify underlying transmission mechanisms and quantitatively evaluate their importance toward the total coupling. The paramagnetic spin-orbit and the spin-dipole interactions are studied in detail.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370505
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  • 12
    Electronic Resource
    Electronic Resource
    Computational models for proton transfer in biological systems (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 701-711 
    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 computational scheme based on a “mixed basis set” approach is applied to the study of the structure and the energetics in proton transfer systems. Five hydrogen-bonded systems of the type (CH3HnA ‥ H ‥ BHmCH3)+, where A and B can be N, O, or S, have been investigated with various minimal and extended basis sets. Calculations with the extended basis set yield double-well potential energy curves, which the minimal basis set is unable to reproduce. Calculations with the mixed basis set, constructed from an extended basis set on the atoms engaged in the hydrogen transfer part and a minimal basis set on the rest of the molecule, give predictions of geometries, potential energy curves, and relative energies similar to the results from the extended basis set. Inclusion of polarization functions in the mixed basis set becomes essential in systems that contain third row atoms. This scheme should become useful in studies of large molecules in which different parts can be represented at different levels of computational complexity.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370508
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  • 13
    Electronic Resource
    Electronic Resource
    How to find a saddle point (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 773-783 
    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: This paper explains a method for finding saddle points on a multidimensional surface and shows how it may be used to define saddle-point seeking curves that have properties similar to well-known orthogonal trajectories. It is shown that a gradient extremal is a special case of one of these curves, and its chemical significance as the path, defined by local criteria, which starts from a stable structure and leads to a transition state, is discussed briefly in relation to the intrinsic reaction coordinate. It is emphasized that this theory gives a natural method for locating points that have Hessians of similar structure to those of transition states.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370606
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  • 14
    Electronic Resource
    Electronic Resource
    Roothaan's open shell theory from the viewpoint of an orthogonal group (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 753-771 
    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: Explicit equations for the constants a and b of the energy as the average expectation value for the minimal domain of states giving the Roothaan energy functional are derived in terms of the total spin value and the “seniority” quantum number. The state with off-diagonal long-range order can appear in the framework of the Roothaan scheme for the quasidegenerate system as an alternative to the Hund rule. Admissible many-electron states are established for all configurations of the icosahedral symmetry group systems, and corresponding a and b coefficients are calculated.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370605
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  • 15
    Electronic Resource
    Electronic Resource
    The correlation potential for two-electron atomic ions (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 811-819 
    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 correlation potential is computed for two electron atomic ions with atomic numbers from 1 to 10 using the charge density reconstructed from a natural orbital expansion of a Kinoshita-like atomic wave function. Over the wide range of densities involved, the correlation potentials are not even approximately a local function of the density.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370609
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  • 16
    Electronic Resource
    Electronic Resource
    The symmetrized basis function method for SU(2) and its application to the total spin states of many-electron systems (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 41-53 
    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: In this paper, the symmetrized basis function method is extended and used for the classification of the total spin states of many-electron systems. The reduction matrix, which is expressed as a series of products and direct products of matrices is derived. It is very advantageous that the method can be completed by computer. As an example, the reduction matrix for a 5-electron system calculated by IBM PC computer and the classification of the total spin states is presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560380105
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  • 17
    Electronic Resource
    Electronic Resource
    The TST-CEQ calculations on the heavy-light-heavy Cl + HCl reaction (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 75-83 
    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: In this paper, the TST-CEQ calculated results including the reactive cross sections and rate constants for the Cl + HCl reaction at the specified vibrational state of the HCl are presented. It is shown that the oscillatory behavior of the system in the three-dimensional world does not appear, and the larger the vibrational quantum number of HCl, the smaller the cross sections ¯QTST-CEQ (E, ν) are at a given total energy used in the calculations, but the larger the reactive rate, constants KTST-CEQ (T, ν) are at a given temperature. The KTST-CEQ (T, v) is the same as when first published, and the average reactive rate constants KTST-CEQ (T) are close to the ones by Garrett and Schatz et al.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560380107
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  • 18
    Electronic Resource
    Electronic Resource
    Masthead (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990) 
    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.560380301
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  • 19
    Electronic Resource
    Electronic Resource
    Optimization of molecular electronic structure calculations. 1. Local symmetry and local symmetricized orbitals (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 383-388 
    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 formalism is suggested of the so-called local symmetricized orbitals to be used for the construction of a symmetricized basis in molecular electronic structure calculations. The local symmetricized orbitals are defined as additive contributions to the symmetry orbitals of a molecule that arise from symmetry operations of a corresponding atom. The local symmetricized orbitals are transformed according to the irreducible representations of the molecular symmetry group. This approach appears to be most suitable for the optimization of quantum mechanical calculations accounting for the spatial symmetry of compounds under consideration. This fact is due to the formalism of the local symmetricized orbitals that explicitly accounts for the local symmetry of basis function centers, which is essential for such optimization.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560380302
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  • 20
    Electronic Resource
    Electronic Resource
    Spectroscopic studies on the protonation of Schiff bases (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 173-179 
    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: This short review concerns the protonation of Schiff bases by halogenic or carboxylic acids with a bias toward the chromophore of visual and bacterial rhodopsins. It is pointed out that the weak acids available in these pigments could not protonate the retinyl Schiff base 100% and that a supporting mechanism is needed to achieve full protonation. Our Fourier transform infrared studies both at room and low temperatures relating to this problem are summarized, and the propable role of water is emphasized.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560380212
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