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Empirically Modified Potentials of Interaction between Rare Gases for Matrix Isolation Problems

  • STRUCTURE OF MATTER AND QUANTUM CHEMISTRY
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Abstract

Simple ways of modeling the gas-phase potentials of rare gas Ne, Ar, Kr, and Xe dimers are proposed to describe solid matrices and atomic and molecular systems isolated in them. The fitting parameters for Ne, Ar, Kr, and Xe, based on the reproduction of the lattice structural parameter and energy of atomization, were calculated. The resulting effective solid-state potentials of inert gas dimers were applied to the problem of modeling the sodium atom captured by argon matrix. The effect of solid-state modification on the geometries of stable trapping sites and on the shifts and shapes of the calculated electronic absorption spectrum of the Na@Ar system was investigated. It is shown that using the effective solid-state potentials can improve the agreement with experimental values.

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REFERENCES

  1. C. Crépin-Gilbert and A. Tramer, Int. Rev. Phys. Chem. 18, 485 (1999).

    Article  Google Scholar 

  2. J. Tully, in Semiempirical Methods of Electronic Structure Calculation, Ed. by G. Segal (Springer, New York, 1977), p. 173.

    Google Scholar 

  3. M. Ryan, M. Collier, C. Crépin, et al., J. Phys. Chem. A 114, 3011 (2010).

    Article  CAS  PubMed  Google Scholar 

  4. E. Jacquet, D. Zanuttini, B. Gervais, et al., J. Chem. Phys. 135, 174503 (2011).

    Article  CAS  PubMed  Google Scholar 

  5. B. M. Davis, B. Gervais, and J. G. McCaffrey, J. Chem. Phys. 148, 124308 (2018).

    Article  CAS  PubMed  Google Scholar 

  6. R. A. Aziz and M. J. Slaman, Chem. Phys. 130, 187 (1989).

    Article  CAS  Google Scholar 

  7. R. A. Aziz, J. Chem. Phys. 99, 4518 (1993).

    Article  CAS  Google Scholar 

  8. A. K. Dham, A. R. Allnatt, W. J. Meath, and R. A. Aziz, Mol. Phys. 67, 1291 (1989).

    Article  CAS  Google Scholar 

  9. A. K. Dham, W. J. Meath, R. A. Aziz, et al., Chem. Phys. 142, 173 (1990).

    Article  CAS  Google Scholar 

  10. K. Patkowski and K. Szalewicz, J. Chem. Phys. 133, 094304 (2010).

    Article  CAS  PubMed  Google Scholar 

  11. P. Slavíček, R. Kalus, P. Paška, et al., J. Chem. Phys. 119, 2102 (2003).

    Article  CAS  Google Scholar 

  12. R. Hellmann, B. Jäger, and E. Bich, J. Chem. Phys. 147, 034304 (2017).

    Article  CAS  PubMed  Google Scholar 

  13. K. Rościszewski, B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 62, 5482 (2000).

    Article  Google Scholar 

  14. P. Schwerdtfeger, B. Assadollahzadeh, and A. Hermann, Phys. Rev. B 82, 205111 (2010).

    Article  CAS  Google Scholar 

  15. C. L. Tian, F. S. Liu, L. C. Cai, et al., J. Chem. Phys. 143, 174506 (2015).

    Article  CAS  PubMed  Google Scholar 

  16. M. Abbaspour and Z. Borzouie, Fluid Phase Equilib. 379, 167 (2014).

    Article  CAS  Google Scholar 

  17. J. S. Brown, Proc. Phys. Soc. London 89, 987 (1966).

    Article  CAS  Google Scholar 

  18. M. Ross, J. Chem. Phys. 73, 4445 (1980).

    Article  CAS  Google Scholar 

  19. N. P. Gupta, Solid State Commun. 63, 921 (1987).

    Article  CAS  Google Scholar 

  20. Y. Choi, T. Ree, and F. H. Ree, Phys. Rev. B 48, 2988 (1993).

    Article  CAS  Google Scholar 

  21. C. Crepin, B. Bouvier, V. Brenner, et al., Chem. Phys. 272, 243 (2001).

    Article  CAS  Google Scholar 

  22. I. J. Zucker, J. Chem. Phys. 25, 915 (1956).

    Article  CAS  Google Scholar 

  23. C. Malinowska-Adamska, P. Sloma, and J. Tomaszewski, Phys. Status Solidi B 200, 451 (1997).

    Article  CAS  Google Scholar 

  24. J. A. Barker and M. V. Bobetic, J. Chem. Phys. 79, 6306 (1983).

    Article  CAS  Google Scholar 

  25. P. Schwerdtfeger, N. Gaston, R. P. Krawczyk, et al., Phys. Rev. B 73, 064112 (2006).

    Article  CAS  Google Scholar 

  26. N. D. Drummond and R. J. Needs, Phys. Rev. B 73, 024107 (2006).

    Article  CAS  Google Scholar 

  27. N. N. Kleshchina, K. A. Korchagina, D. S. Bezrukov, and A. A. Buchachenko, J. Phys. Chem. A 121, 2429 (2017).

    Article  CAS  PubMed  Google Scholar 

  28. L.-G. Tao, N. N. Kleshchina, R. Lambo, et al., J. Chem. Phys. 143, 174306 (2015).

    Article  CAS  PubMed  Google Scholar 

  29. Q. Zhu, A. R. Oganov, and P. B. Allen, Phys. Rev. B 87, 195317 (2013).

    Article  CAS  Google Scholar 

  30. A. Frost, J. Am. Chem. Soc. 73, 2680 (1951).

    Article  CAS  Google Scholar 

  31. J. P. Visticot, J. M. Mestdagh, A. Lallement, et al., J. Chem. Phys. 100, 158 (1994).

    Article  CAS  Google Scholar 

  32. J. P. Bergsma, P. H. Berens, E. J. Heller, et al., J. Chem. Phys. 88, 612 (1984).

    Article  CAS  Google Scholar 

  33. J. A. Boatz and M. E. Fajardo, J. Chem. Phys. 101, 3472 (1994).

    Article  CAS  Google Scholar 

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ACKNOWLEDGMENTS

The authors thank G.K. Ozerov (PhD in physics and mathematics) for his helpful comments on our results. This work was supported by the Russian Science Foundation, grant no. 17-13-01466. The shapes of the electronic absorption spectra were calculated using the supercomputer resources of Moscow State University’s Scientific Research Center.

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Authors and Affiliations

  1. Skolkovo Institute of Science and Technology, 121205, Moscow, Russia

    D. S. Bezrukov, I. S. Kalinina & A. A. Buchachenko

  2. Department of Chemistry, Moscow State University, 119991, Moscow, Russia

    D. S. Bezrukov & N. N. Kleshchina

Authors
  1. D. S. Bezrukov
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  2. N. N. Kleshchina
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  3. I. S. Kalinina
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  4. A. A. Buchachenko
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Corresponding authors

Correspondence to D. S. Bezrukov or A. A. Buchachenko.

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Translated by V. Avdeeva

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Bezrukov, D.S., Kleshchina, N.N., Kalinina, I.S. et al. Empirically Modified Potentials of Interaction between Rare Gases for Matrix Isolation Problems. Russ. J. Phys. Chem. 93, 1505–1512 (2019). https://doi.org/10.1134/S003602441908003X

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  • DOI: https://doi.org/10.1134/S003602441908003X

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