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Fragment calculation of electronic structures of polyatomic molecules in the ground state. I. A method of intermediate fragment

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Abstract

A method is proposed for fragment calculation of electronic structures of polyatomic molecules in the ground state. The wave function of a molecule in the ground state in single-determinantal representation of a closed shell is employed. The concise formulation allows efficient calculation of the electronic structures of polyatomic molecules taking into account possible charge transfer between interacting molecular fragments.

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References

  1. M. K. Orloff and D. D. Fitts,J. Am. Chem. Soc.,85, 3721–3727 (1963).

    Article  CAS  Google Scholar 

  2. F. P. Boer, M. N. Newton, and W. N. Lipscomb, —ibid. 88, 2361–2366 (1966).

    Article  CAS  Google Scholar 

  3. J. E. Eilers and D. R. Whitman, —ibid. 95, 2067–2073 (1973).

    Article  CAS  Google Scholar 

  4. D. L. Lichtenberger and R. F. Fenske,J. Chem. Phys.,64, 2067–2073 (1976).

    Article  Google Scholar 

  5. W. Von Niessen, —ibid.,55, 1948–1957 (1971).

    Article  Google Scholar 

  6. R. E. Christoffersen, D. W. Genson, and G. M. Maggiora, —ibid.,54, 239–252 (1971).

    Article  CAS  Google Scholar 

  7. R. E. Christoffersen,J. Am. Chem. Soc.,93, 4104–4111 (1971).

    Article  CAS  Google Scholar 

  8. R. E. Christoffersen,Adv. Quant. Chem.,6, 333–381 (1972).

    Article  CAS  Google Scholar 

  9. M. Klessinger,Theor. Chim. Acta,49, 77–92 (1978).

    Article  CAS  Google Scholar 

  10. K. Ohta, Y. Yoshioka, K. Morokuma, and K. Kitaura,Chem. Phys. Lett.,101, 12–17 (1983).

    Article  CAS  Google Scholar 

  11. G. P. Das, —ibid.,147, 591–596 (1988).

    Article  CAS  Google Scholar 

  12. V. V. Murakhtanov,Zh. Strukt. Khim.,32, No. 6, 8–14 (1991).

    CAS  Google Scholar 

  13. V. V. Murakhtanov, —ibid.,34, No. 3, 3–8 (1993).

    Google Scholar 

  14. B. K. Novosadov and O. Yu. Nikitin, —ibid.,34, No. 1, 31–38 (1993).

    CAS  Google Scholar 

  15. A. A. de S. da Gama,J. Mol. Struct. (Theochem.),282, 1–8 (1993).

    Article  Google Scholar 

  16. K. C. Mundim and J. M. Pires, —ibid., 13–18.

    Article  Google Scholar 

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Authors
  1. O. Yu. Nikitin
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  2. B. K. Novosadov
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Additional information

V.I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences. Translated fromZhurnal Struktumoi Khimii, Vol. 36, No. 3, pp. 387–394, May–June, 1995.

Translated by I. Izvekova

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Nikitin, O.Y., Novosadov, B.K. Fragment calculation of electronic structures of polyatomic molecules in the ground state. I. A method of intermediate fragment. J Struct Chem 36, 349–356 (1995). https://doi.org/10.1007/BF02578518

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  • DOI: https://doi.org/10.1007/BF02578518

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