Abstract
The different electronic states of ozone (1A1,3B2,3A2,3B1, and 21A1) were calculated by a nonempirical method in the basis 4–31 G (d, p) taking into account the electronic correlation according to the Meller-Plesset theory of a fourth order perturbation theory (MP4). The geometric structures of the ions O −3 and O3H+ were calculated. The evaluation of the affinity to the proton for O3 gave a value (PA=6.8 eV) 1 eV lower than that for H2O.
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References
R. S. Mulliken, Rev. Mod. Phys.,19, 204–210 (1942).
M. J. S. Dewar, J. Chem. Soc., 1948, 1299–1305 (1948).
K.-H. Thunemann, S. D. Peyerimhoff, and R. J. Buenker, J. Mol. Spectrosc.,70, 432–448 (1978).
W. A. Goddard, T. H. Dunning, W. J. Hunt, and P. J. Hay, Acts. Chem. Res.,6, 368–376 (1973).
P. J. Hay, T. H. Dunning, and W. A. Goddard, J. Chem. Phys.,62, 2290–2303 (1977).
P. J. Hay and T. H. Dunning, J. Chem. Phys.,67, 2290–2303 (1977).
R. R. Lucchese and H. F. Schaefer, J. Chem. Phys.,67, 848–849 (1977).
L. B. Harding and W. A. Goddard, J. Chem. Phys.,67, 2377–2379 (1977).
J. S. Wright, S. Shin, and R. J. Buenker, Chem. Phys. Lett.,75, 513–518 (1980).
P. G. Barton, J. Chem. Phys.,71, 961–972 (1979).
R. O. Jones, J. Chem. Phys.,82, 325–332 (1985).
R. M. Minyaev, Zh. Struk. Khim.,32, 15–20 (1991).
J. S. Wright, Can. J. Chem.,51, 139–143 (1973).
S. Shin and R. J. Buenker, Chem. Phys. Lett.,28, 463–470 (1974).
P. L. T. Bevan and G. R. A. Johnson, J. Chem. Soc. Faraday Trans. I,69, 216–227 (1973).
C. W. Wilson and D. G. Hopper, J. Chem. Phys.,74, 595–607 (1981).
S. D. Razumovskii and G. E. Zaikov, Ozone and Its Reactions with Organic Compounds [in Russian], Nauka, Moscow (1974).
R. H. Wood and D'Orazio, J. Phys. Chem.,69, 2562–2563 (1965).
I. A. Kazanovskii, G. P. Nikol'skii, and G. A. Abletsova, Dokl. Akad. SSSR,64, 69–72 (1949).
I. I. Vol'nov, Usp. Khim.,41, 600–615 (1972).
K. Herman and P. Giguiere, Can. J. Chem.,43, 1746–1753 (1965).
T. Tanaka and Y. Morino, J. Mol. Spec.,33, 528–533 (1970).
M. Yoneda and G. A. Olah, J. Am. Chem. Soc.,99, 3113–3119 (1977).
E. L. Mehler, G. A. van de Velde, and W. C. Nieupoort, Intern. J. Quant. Chem.,59, 245–250 (1975).
R. Krichnan, M. J. Frich, and J. A. Pople, J. Chem. Phys.,72, 4244–4245 (1980).
W. G. Hehre, L. Radom, P. R. Schleier and J. A. Pople,Ab initio Molecular Orbital Theory, John Wiley (1986).
S. Suhert, Int. J. Quant. Chem.,23, 1239–1256 (1983).
C. W. Gillies, J. Z. Gillies, R. D. Suenram, et al., J. Am. Chem. Soc.,113, 2412–2421 (1991).
P. Smith, J. Phys. Chem.,60, 1471–1472 (1956).
G. Slomp and J. L. Johnson, J. Am. Chem. Soc.,80, 915–920 (1958).
M. De Paz, J. J. Leventhal, and L. Friedman, J. Chem. Phys.,51, 3748–3750 (1969).
J. Long and B. Munson, J. Chem. Phys.,53, 1356–1358 (1970).
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Institute of Catalysis, Siberian Branch, Russian Academy of Sciences. Rubezhansk Branch, Dnepropetrovsk Institute of Chemical Technology. Translated from Zhurnal Strukturnoi Khimii, Vol. 34, No. 2, pp. 28–32, March–April, 1993.
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Zakharov, I.I., Kolbacina, O.I., Semenyuk, T.N. et al. Anionic radical and protonated form of molecular ozone. A nonempirical calculation taking into account the electronic correlation. J Struct Chem 34, 198–202 (1993). https://doi.org/10.1007/BF00761468
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DOI: https://doi.org/10.1007/BF00761468