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  • Theoretical, Physical and Computational Chemistry  (2)
  • Biochemistry  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Topological analysis of electron density distribution taken from a pseudopotential calculation (1997)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 18 (1997), S. 416-429 
    Details
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Theoretical studies of the electron density topology at the bond critical point for some small molecules, Ti, and Mo organometallic complexes were undertaken in order to understand the reason for the failure of the topological analysis of the coreless electron densities obtained from a pseudopotential calculation. We show that the absence of the core electron density is the main reason for such behavior. The erratic behavior of the effective core potentials electron densities can be corrected by adding atomic electron core density obtained from a single-atom Hartree-Fock calculation. The effect of orthogonalization of the core orbital with the valence orbitals was also investigated. © 1997 by John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    A comparative study of effective core potential and full-electron calculations in Mo compounds. I. An analysis of topological properties of bond charge distribution (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 313-321 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Effective core potential (ECP) and full-electron (FE) calculations for MoS4-2, MoO4-2, and MoOCl4 compounds were analyzed. Geometry parameters, binding energies, charge distributions, and topological properties of the electronic density were studied for Mo—L bonds (L = S, O, Cl). Results clearly indicate that those approaches that include valence plus 4s and 4p electrons (ECP2 methods) are able to reproduce the topological properties of Mo—L bonds, charge distributions, and geometries with respect to those obtained by FE methods. ECP methods that consider only the 4d and 5s valence electrons (ECP1) fail in the calculation of molecular properties. The use of 5p functions in ECP1 approaches produces a negative Mulliken charge on Mo. Bader's charges give more consistent results than Mulliken's ones. A new parameter for measuring the degree of ionicity is proposed. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150306
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  • 3
    Electronic Resource
    Electronic Resource
    Topology of electronic densities taken from parametric methods: A predictive tool? (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 70 (1998), S. 113-123 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Calculations of topological properties of the Laplacian of the electronic density function [-∇2ρ(r)] evaluated with a parametrical (CNDO) and full-electron ab initio HF methods were performed. Results for CH4, CH3Cl, CCl4, H2S, and PH3 molecules show that the use of the symmetrical transformation to the basis set is adequate to build the CNDO electronic density functions that reproduce, in a qualitative way, the topology of -∇2ρ(r) obtained from full-electron ab initio calculations. The topology of -∇2ρspin(r) was evaluated using CNDO calculations. An analysis of the critical points was carried out on modeled catalysts (Ni5 and Mo3S14H4 clusters) to study the adsorption of C on Ni5 and dissociation of H2 on Mo3S14H4. The location of critical points was associated with the most reactive sites on the cluster surface and used to predict the C adsorption path and the most convenient orientation of H2 for dissociation.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 113-123, 1998
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
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