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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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    Paper (German National Licenses)
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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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    Paper (German National Licenses)
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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
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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