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Stability of Hartree-Fock solutions and potential-energy surfaces in a reaction involving inversion of the filled and vacant MO of reagent and product

Part 1. Two degenerate reaction channels for the isomerization of CO2

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Literature Cited

  1. R. Seeger and J. A. Pople, J. Chem. Phys.,66, No. 7, 3045 (1977).

    Google Scholar 

  2. M. M. Mestechkin, The Density-Matrix Method in Molecular Theory [in Russian], Naukova Dumka, Kiev (1977).

    Google Scholar 

  3. G. Chambaud, B. Levy, and P. Millie, Theor. Chim. Acta,48, No. 3, 103 (1978).

    Google Scholar 

  4. K. Yamaguchi, Chem. Phys.,29, 117 (1978).

    Google Scholar 

  5. K. Yamaguchi, Int. J. Quant. Chem.,22, No. 3, 459 (1982).

    Google Scholar 

  6. A. Toyota, T. Tanaka, and T. Nakajima, Int. J. Quant. Chem.,10, No. 10, 917 (1976).

    Google Scholar 

  7. K. Deguchi, K. Nishikawa, and S. Aono, J. Chem. Phys.,75, No. 8, 4165 (1981).

    Google Scholar 

  8. S. F. Abdulnur and J. R. Sabin, Florida Sci.,40, No. 1, 73 (1977).

    Google Scholar 

  9. L. L. Combs and M. Rossie, Spectros. Lett.9, No. 8, 495 (1976).

    Google Scholar 

  10. G. Blyholder, F. Ruette, and J. D. Head, Spectros. Lett.,16, No. 4, 299 (1983).

    Google Scholar 

  11. P. G. Burton and M. D. Harvey, Nature (London),266, 826 (1977).

    Google Scholar 

  12. K. Yamaguchi, Int. J. Quant. Chem.,18, 101 (1980).

    Google Scholar 

  13. D. Feller, J. Katriel, and R. Davidson, J. Chem. Phys.,73, No. 9, 4517 (1980).

    Google Scholar 

  14. A. A. Bonapasta, M. Bossa, and A. Lapiccirella, Int. J. Quant. Chem.,19, No. 6, 1139 (1981).

    Google Scholar 

  15. R. O. Jones, J. Chem. Phys.,79, No. 4, 1885 (1983).

    Google Scholar 

  16. L. Engelbrecht and B. Liu, J. Chem. Phys.,78, No. 6, 3097 (1983).

    Google Scholar 

  17. L. L. Combs and M. Rossie, Spectros. Lett.,11, No. 4, 227 (1978).

    Google Scholar 

  18. L. L. Combs and S. Lunell, Int. J. Quant. Chem.,23, 465 (1983).

    Google Scholar 

  19. J. A. Pople, Int. Quant. Chem., 5 Symp., 175 (1971).

  20. R. C. Bingham, M. J. S. Dewar, and D. H., Lo, J. Am. Chem. Soc.,97, No. 6, 1285 (1975).

    Google Scholar 

  21. M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc.,99, No. 15, 4907 (1977).

    Google Scholar 

  22. M. N. Glukhovtsev, B. Ya. Simkin, and V. I. Minkin, Zh. Org. Khim.,22, 3 (1986).

    Google Scholar 

  23. M. J. S. Dewar and R. Dougherty, The PMO Theory of Organic Chemistry, Plenum Press (1975).

  24. M. J. S. Dewar, S. Kirschner, and H. W. Kollmar, J. Chem. Soc.,96, No. 16, 5240 (1974).

    Google Scholar 

  25. M. N. Glukhovtsev, B. Ya. Simkin, and V. I. Minkin, Usp. Khim.,54, No. 1, 86 (1985).

    Google Scholar 

  26. A. Toyota and T. Nakajima, Theor. Chim. Acta,53, 297 (1979).

    Google Scholar 

  27. M. N. Glukhovtsev, B. Ya. Simkin, and V. I. Minkin, Zh. Org. Khim.,23 (1987).

  28. QCPE. Program No. 279, Indiana University, Bloomington, Indiana, USA.

  29. M. J. S. Dewar, Chem. Br.,11, 97 (1975).

    Google Scholar 

  30. J. Cizek and J. Paldus, J. Chem. Phys.,47, 3976 (1967).

    Google Scholar 

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Translated from Zhurnal Strukturnoi Khimii, Vol. 27, No. 5, pp. 3–12, September–October, 1986.

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Glukhovtsev, M.N., Simkin, B.Y. & Minkin, V.I. Stability of Hartree-Fock solutions and potential-energy surfaces in a reaction involving inversion of the filled and vacant MO of reagent and product. J Struct Chem 27, 677–684 (1987). https://doi.org/10.1007/BF00748503

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  • DOI: https://doi.org/10.1007/BF00748503

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