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Influence of isotopic substitution on spectral and structural parameters of an isolated [F(HF)2]— complex. Substitution of a proton by a kaon and a triton

  • Spectroscopy of Atoms and Molecules
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Abstract

This paper continues the theoretical study (see V. P. Bulychev and M. V. Buturlimova, J. Mol. Struct. 928, 32 (2009)) of the isotopic effects in the H-bonded anionic complex [F(HF)2]-. Isotopomers of the complex with significant differences between the masses of the light atoms are considered. The four-dimensional anharmonic vibrational problem are solved by the variational method for the symmetric complex [F(KaF)2]-, in which both protons are substituted by a positive kaon (positive K-meson), and for the asymmetric complex [FKaFTF]-. Variables related to the changes in the lengths of molecular fragments LF (L = Ka and T) and the distances between the F- anion and the centers of mass of LF are used as the vibra-tional coordinates. The potential energy surfaces are calculated in the MP2/6-311++G(3df,3pd) approximation taking into account the basis set superposition error. The vibrational energy levels, frequencies, and absolute intensities for spectral transitions are determined. To study the isotope effect on the geometrical parameters of the complex, the values of internuclear separations and the asymmetry parameter of the F-…L-F bridge averaged over the ground state and several excited vibrational states are calculated, as well as their standard deviations. The calculated results are compared to the data obtained previously for the symmetric complexes [F(HF)2]-, [F(DF)2]-, and [F(TF)2]-.

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References

  1. V. P. Bulychev and M. V. Buturlimova, J. Mol. Struct. 928, 32 (2009).

    Article  ADS  Google Scholar 

  2. J. D. Forrester, M. E. Senter, A. Zalkin, and D. Tem-pleton, Acta Crystallogr. 16, 58 (1963).

    Article  Google Scholar 

  3. R. Blink, Z. Trontelj, and B. Volavsek, J. Chem. Phys. 44, 1028 (1966).

    Article  ADS  Google Scholar 

  4. A. Azman, A. Ochvirk, D. Hadzi, P. Giguere, and M. Schneider, Can. J. Chem. 45, 1347 (1967).

    Article  Google Scholar 

  5. K. M. Harmon and I. Gennick, J. Mol. Struct. 38, 97 (1977).

    Article  ADS  Google Scholar 

  6. I. Gennick, K. M. Harmon, and M. M. Potvin, Inorg. Chem. 16, 2033 (1977).

    Article  Google Scholar 

  7. R. R. Lovelace and K. M. Harmon, J. Mol. Struct. 193, 247 (1989).

    Article  ADS  Google Scholar 

  8. R. D. Hunt and L. Andrews, J. Chem. Phys. 87, 6819 (1987).

    Article  ADS  Google Scholar 

  9. T. Rosenvinge, M. Parrinello, and M. L. Klein, J. Chem. Phys. 107, 8012 (1997).

    Article  ADS  Google Scholar 

  10. H.-H. Limbach, G. S. Denisov, and N. S. Golubev, in Isotope Effects in Chemistry and Biology, Ed. by A. Kohen and H.-H. Limbach (Taylor and Francis, London, 2006), p. 193.

    Google Scholar 

  11. I. G. Shenderovich, H.-H. Limbach, S. N. Smirnov, P. M. Tolstoy, G. S. Denisov, and N. S. Golubev, Phys. Chem. Chem. Phys. 4, 5488 (2002).

    Article  Google Scholar 

  12. N. Elghobashi and L. González, J. Chem. Phys. 124, 174 308 (2006).

    Article  Google Scholar 

  13. W. D. Chandler, K. E. Johnson, and J. L. E. Campbell, Inorg. Chem. 34, 4943 (1995).

    Article  Google Scholar 

  14. V. P. Bulychev, G. S. Denisov, H.-H. Limbach, and R. M. Shukailov, Opt. Spektrosk. 90(3), 412 (2001) [Opt. Spectrosc. 90 (3), 356 (2001)].

    Article  Google Scholar 

  15. Y. Shodai, S. Kohara, Y. Ohishi, M. Inaba, and A. Tasaka, J. Phys. Chem. A 108, 1127 (2004).

    Article  Google Scholar 

  16. T. K. Rebane, Opt. Spektrosk. 86(1), 33 (1999).

    ADS  Google Scholar 

  17. Physical Quantities: Handbook, Ed. by I. S. Grigor’ev and E. Z. Meilikhov (Énergoatomizdat, Moscow, 1991) [in Russian].

    Google Scholar 

  18. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 03, Revision B.05 (Gaussian Inc., Pittsburgh, 2003).

    Google Scholar 

  19. S. A. Perera and R. J. Bartlett, J. Am. Chem. Soc. 122, 1231 (2000).

    Article  Google Scholar 

  20. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Vol. 4: Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979; Mir, Moscow, 1984).

    Google Scholar 

  21. S. Carter and N. C. Handy, Mol. Phys. 57, 175 (1986).

    Article  ADS  Google Scholar 

  22. V. P. Bulychev, E. I. Gromova, and K. G. Tokhadze, Opt. Spektrosk. 96(5), 843 (2004) [Opt. Spectrosc. 96 (5), 774 (2004)].

    Article  Google Scholar 

  23. V. P. Bulychev, I. M. Grigoriev, E. I. Gromova, and K. G. Tokhadze, Phys. Chem. Chem. Phys. 7, 2266 (2005).

    Article  Google Scholar 

  24. V. P. Bulychev, E. I. Gromova, and K. G. Tokhadze, J. Phys. Chem. A 112, 1251 (2008).

    Article  Google Scholar 

  25. I. Olovsson and P.-G. Jönsson, in The Hydrogen Bond. II. Structure and Spectroscopy, Ed. by P. Schuster, G. Zundel, and C. Sandorfy (North-Holland, Amsterdam, 1976), p. 39.

    Google Scholar 

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Authors and Affiliations

  1. Physical Faculty, St. Petersburg State University, Peterhof, St. Petersburg, 198504, Russia

    V. P. Bulychev, M. V. Buturlimova & K. G. Tokhadze

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  1. V. P. Bulychev
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  2. M. V. Buturlimova
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  3. K. G. Tokhadze
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Correspondence to V. P. Bulychev.

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Original Russian Text © V.P. Bulychev, M.V. Buturlimova, K.G. Tokhadze, 2010, published in Optika i Spektroskopiya, 2010, Vol. 108, No. 6, pp. 931–940.

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Bulychev, V.P., Buturlimova, M.V. & Tokhadze, K.G. Influence of isotopic substitution on spectral and structural parameters of an isolated [F(HF)2]— complex. Substitution of a proton by a kaon and a triton. Opt. Spectrosc. 108, 883–892 (2010). https://doi.org/10.1134/S0030400X1006010X

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