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  • Computational Chemistry and Molecular Modeling  (1.638)
  • Wiley-Blackwell  (1.638)
  • Blackwell Science Ltd
  • 1985-1989  (1.638)
Sammlung
Schlagwörter
Verlag/Herausgeber
  • Wiley-Blackwell  (1.638)
  • Blackwell Science Ltd
Erscheinungszeitraum
Jahr
  • 1
    Digitale Medien
    Digitale Medien
    Warped linear analytic tetrahedral scheme for brillouin zone integrations (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 97-101 
    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 provide an alternative to the biquadratic analytic scheme BIQ published earlier. This form, AMPLIN, is similar to the older linear analytic scheme, LIN. This scheme is much faster than BIQ.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560270108
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  • 2
    Digitale Medien
    Digitale Medien
    Announcement (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 105-105 
    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.560270110
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  • 3
    Digitale Medien
    Digitale Medien
    Isoscalar factors for tetragonal, orthorhombic, monoclinic and triclinic shubnikov point groups (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 45-58 
    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 relations between isoscalar factors for corepresentations of antiunitary magnetic point groups are discussed in the case of associated corepresentations. The tables of the isoscalar factors for the single- and double-valued corepresentations of all tetragonal, orthorhombic, monoclinic, and triclinic Shubnikov point groups are given. Some peculiarities of the calculation method of the isoscalar factors for corepresentations are considered.
    Zusätzliches Material: 10 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560270104
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  • 4
    Digitale Medien
    Digitale Medien
    Symmetrization of operator matrix elements (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 89-96 
    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 method of Dupuis and King for generating matrix elements of a totally symmetric one-electron operator in terms of symmetry-distinct integrals only is generalized to the case of nontotally symmetric operators. For operators constructed from two-electron integrals, explicit reduction of integral processing to permutationally inequivalent symmetry-distinct integrals only is described, while for one-electron operators further reductions are derived using double coset decompositions. Finally, some computational consequences of this approach are briefly discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560270107
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  • 5
    Digitale Medien
    Digitale Medien
    Masthead (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985) 
    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.560270201
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  • 6
    Digitale Medien
    Digitale Medien
    EOM/Propagator ionization potentials: Effect of an extended operator manifold on the predicted valence-shell ionization spectra of ethane, ethylene, and acetylene (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 145-157 
    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 orthogonalized direct diagonalization (ODD) method is used to predict the valence-shell ionization spectra for the series of hydrocarbons ethane (C2H6), ethylene (C2H4), and acetylene (C2H2) within an EOM/propagator formalism. Both (a) third-order and (b) higher-order (with h5 terms in the excitation operator manifold) calculations are presented in order to illustrate the effect of the extended operator manifold on the predicted valence-shell spectra. It is shown that the major effect of the h5 manifold is concentrated in its “occupied” part. Along with a general shifting of the main lines for outer valence ionizations to lower values (together with a slight reduction in pole strength), it is found that the effect of the h5 manifold in the inner valence region is dependent on the system being studied.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560270205
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  • 7
    Digitale Medien
    Digitale Medien
    Anomeric effect in phosphate moieties of carbohydrates: An Ab initio study (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 181-194 
    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 SCF MO calculations at the STO-3G level have been carried out on CH2OHOPO3-H and CH2OHOPO32-, which have been considered as model systems for the Cl-phosphate moiety of sugars. The results predict higher anomeric energy for the phosphate moiety at Cl atom of pyranosides. Also a trans arrangement of the exocyclic O - P bond is preferred rather than a gauche arrangement, thus exhibiting a reverse exo-anomeric effect. A complete potential energy map has been constructed for CH3OPO3-H, a model system for C6-phosphate moiety. It is seen that the bond angle optimization brings down the relative energies of various conformations. The effect of the phosphate group on the preferred conformation of phosphate containing polysaccharides is also discussed.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560270209
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  • 8
    Digitale Medien
    Digitale Medien
    Calculation of internal rotation spectra of three molecules with increasing asymmetry factors (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 235-244 
    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: Internal rotation energy levels for phenol, fluoracetaldehyde, and difluoracetaldehyde are estimated with two methods: first, by means of the reduced inertia moment formula introduced by Pitzer; second, with use of an internal axis system and by taking into account the influence of the overall rotation through the inertia factor. Two methods have been used to estimate potential barriers (CNDO/2 and PCILO). Results are related to the asymmetry of the tops. Theoretical far IR spectra for the three molecules are calculated. In the case of phenol, good agreement is found with experimental data.
    Zusätzliches Material: 7 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560270302
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  • 9
    Digitale Medien
    Digitale Medien
    Ab initio studies of F-(H2O)n and Cl-(H2O)n clusters for n = 1, 2 (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 281-292 
    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 Hartree-Fock calculations are performed on hydrates of the F- and Cl- ions using 6-31G, 6-31G**, and 6-21G basis sets. Geometries and binding energies are obtained. An estimate of the correlation energy is provided by an MP2/6-31G (Møller-Plesset second-order perturbation) calculation. Comparisons are made between the Cl-(SO2) and the Cl-(H2O) complexes.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560270306
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  • 10
    Digitale Medien
    Digitale Medien
    The hydrogen molecule for a two-dimensional system (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 375-379 
    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 two-dimensional (2D) energy of the hydrogen molecule is carried out by the Heitler-London method. The 2D integrals (which are more localized compared to 3D ones) are performed in the light of the 3D Slater integrals. A discussion of such 2D systems is briefly outlined for doped semiconductors.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560270402
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