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  • 1
    Electronic Resource
    Electronic Resource
    Density functional potential energy hypersurface of protonated ozone: A comparison between different gradient-corrected nonlocal functionals (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 415-420 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The more stable isomers obtained by protonation of both cyclic and open-chain forms of ozone (O3) were studied by the linear combination of Gaussian-type orbitals-density functional (LCGTO-DF) method. Features of the first-order saddle points connecting them were also investigated. Nonlocal corrections to the exchange-correlation energy were added using different kinds of functionals. The calculated proton affinity (PA) values at 298 K compare favorably with the recent experimental determination. © 1997 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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