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  • 1
    Electronic Resource
    Electronic Resource
    The NaHg red bands revisited (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 5174-5180 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Along with an ab initio recalculation of the NaHg(X1/2) ground state potential curve we present an identification of the chemiluminescence of the NaHg red bands. Based on quantum simulations of the relevant vibronic transitions following production of the NaHg molecule by the photochemical reaction via the sodium dimer, we propose the nascent population distribution in the upper NaHg(II1/2) state to peak at v'=2, described by a Gaussian distribution with α=0.023. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469242
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic and geometrical structure of bulk rutile studied with Hartree-Fock and density functional methods (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 297-306 
    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: We present electronic and structural parameters for bulk rutile (TiO2) determined by means of different theoretical methods, namely, the periodic Hartree-Fock approach, subsequent post-Hartree-Fock density functional correlation correction, and a linear-combination-of-atomic-orbitals approach based entirely on density functionals. Differences between the use of effective core potentials, a frozen-core treatment, and all-electron calculations are investigated. © 1996 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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