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  • 1
    Electronic Resource
    Electronic Resource
    Excited state properties of Cr3+ in Cs2NaYCl6 and Cs2NaYBr6: A density functional study (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 7624-7632 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The ground and excited state properties of the Cr3+ ion doped into the cubic host lattices Cs2NaYCl6 and Cs2NaYBr6 have been studied using density functional theory. A new symmetry based technique was employed to calculate the energies of the multiplets 4A2g, 4T2g, 2Eg, and 4T1g. The geometry of the CrX3−6 cluster was optimized in the ground and excited states. A Madelung correction was introduced to take account of the electrostatic effects of the lattice. The experimental Cr–X distance in the ground state can be reproduced to within 0.01 A(ring) for both chloride and bromide systems. The calculated d–d excitation energies are typically 2000–3000 cm−1 too low. An energy lowering is obtained in the first 4T2g excited state when the octahedral symmetry of CrX3−6 is relaxed along the eg Jahn–Teller coordinate. The geometry corresponding to the energy minimum is in excellent agreement with the 4T2g geometry derived from high-resolution optical spectroscopy of Cs2NaYCl6:Cr3+. It corresponds to an axially compressed and equatorially elongated CrX3−6 octahedron. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471488
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  • 2
    Electronic Resource
    Electronic Resource
    Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3− (X=Cl−, Br−) (1995)
    Springer
    Theoretical chemistry accounts 91 (1995), S. 215-224 
    Details
    ISSN: 1432-2234
    Keywords: Density functional theory ; Excited states ; Jahn-Teller effect
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The luminescence of [CrX6]3− X=Br−, Cl− has been studied through density functional theory (DFT) using both deMon and ADF codes. Multiplet energies4A2,2E,4T2, and4T1 have been expressed as energies of non-redundant single determinants and calculated as in Ref. [1]. The influence of the metal ligand distance on the multiplet energies has been investigated. Of particular interest to this work is the Jahn-Teller effect distortion. We found that the system moves to a more stable geometry when the axial bond length is compressed and the equatorial one elongated in agreement with the experimental value.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114988
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  • 3
    Electronic Resource
    Electronic Resource
    Density-functional investigation of the excited state properties and the Jahn—Teller effect in [CrX6]3- (X=Cl-, Br-) (1995)
    Springer
    Theoretica chimica acta 91 (1995), S. 215-224 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Density functional theory ; Excited states ; Jahn ; Teller effect
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  The luminescence of [CrX6]3- X=Br-, Cl- has been studied through density functional theory (DFT) using both deMon and ADF codes. Multiplet energies 4A2, 2E, 4T2, and 4T1 have been expressed as energies of non-redundant single determinants and calculated as in Ref. [1]. The influence of the metal ligand distance on the multiplet energies has been investigated. Of particular interest to this work is the Jahn–Teller effect distortion. We found that the system moves to a more stable geometry when the axial bond length is compressed and the equatorial one elongated in agreement with the experimental value.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114988
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Symmetrical “nonproduct” quadrature rules for a fast calculation of multicenter integrals (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 219-230 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A complete method of numerical integration, designed especially for density functional theory, is presented. We first refer to already known methods and then present a new development of the angular integration. A set of symmetrical quadrature rules which is equivalent to the popular Lebedev scheme has been developed for any arbitrary point group. In case of octahedral symmetry our method turns out to be exactly identical to Lebedev's. These formulas integrate exactly spherical harmonics of the highest possible order with, most probably, the least possible number of grid points. Nevertheless a rigorous mathematical proof of this statement has not yet been found. Examples of quadrature rules for noncubic point groups (not covered by Lebedev's grid), e.g., the icosahedral, pentagonal, or hexagonal ones are given. The application of this method to the resolution of the Poisson's equation is also presented. © 1997 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 5
    Electronic Resource
    Electronic Resource
    A density functional study of ground-state and excited-state properties of CoAl2Cl8(g)Dedicated to Professor Franzpeter Emmenegger on the occasion of his 60th birthday. (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 475-481 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Density functional (DF) theory using both local and gradient-corrected functionals is used to optimize the ground-state geometry of CoAl2Cl8(g). The method to obtain the multiplet structure includes first- and second-order electrostatic interactions. From these results and the calculation of band intensities, we propose a dynamic equilibrium between the (distorted) octahedral and the (distorted) tetrahedral coordination of the Cobalt atom. © 1997 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Modeling of the hydration sphere of gadolinium(III) ion using density functional theory (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 541-546 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The hydrated gadolinium(III) ion cluster Gd3+ (H2O)x, with x = 8,9, was studied using density functional theory. The different conformations of the first hydration shell were calculated. For x = 8, the results for the cubic conformation correspond to previously published Hartree-Fock and MP2 results, whereas much lower energies were found for the square antiprismatic and dodecahedral conformations. For x = 9, the energy of the tricapped trigonal prism is nearly identical to the one of the antiprism plus an extra free water molecule. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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