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Spin Flip Models in the Spin Coupling Method of Many-Particle Amplitudes

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Abstract

A special class of models is presented in which correlation effects for quasidegenerate electronic states are calculated without resorting to complete MRCI schemes. The high-spin reference determinant is transformed into the desired low-spin state by the spin flip procedure with concomitant electron elimination or addition. For the given spin flip process, variational equations that define the corresponding spin coupling matrix have been obtained. For the simplest spin flip model presented by A. Krylova as the SF-CIS method, a sequential spin projection procedure has been carried out. Illustrative calculations for the excited and dissociative states of small molecules have revealed the high quality of the suggested approximate schemes.

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REFERENCES

  1. J. Paldus, Methods in Computational Molecular Physics, S. Wilson and G. Diercksen (eds.), Plenum, New York 1992 pp. 99–194.

    Google Scholar 

  2. K. Andersson and B. O. Roos, Modern Electronic Structure Theory, Advanced Series in Physical Chemistry, Vol. 2, D. R. Yarcony (ed.), World Scientific, Singapore (1995), pp. 55–109.

    Google Scholar 

  3. U. S. Mahapatra, B. Datta, and D. Mukherjee, Recent Advances in Computational Chemistry, Vol. 3, R. J. Bartlett (ed.), World Scientific, Singapore (1997), pp. 155–181.

    Google Scholar 

  4. P. Piecuch and K. Kovalski, Int. J. Mol. Sci., 3, 676–709 (2002).

    CAS  Google Scholar 

  5. A. I. Krylov, C. D. Sherrill, E. F. G. Byrd, and M. Head-Gordon, J. Chem. Phys., 109, No.24, 10669–10678 (1998).

    Article  CAS  Google Scholar 

  6. J. Pople, Usp. Fiz. Nauk, 172, No.3, 349–356 (2002).

    Google Scholar 

  7. A. I. Krylov, Chem. Phys. Lett., 338, 375–384 (2001).

    Article  CAS  Google Scholar 

  8. A. I. Krylov, ibid., 350, 522–530.

  9. D. K. W. Mok, R. Neumann, and N. C. Handy, J. Phys. Chem., 100, 6225–6230 (1996).

    Article  CAS  Google Scholar 

  10. L. V. Slipchenko and A. I. Krylov, J. Chem. Phys., 117, No.10, 4694–4708 (2002).

    Article  CAS  Google Scholar 

  11. A. I. Krylov and C. D. Sherrill, ibid., 116, No.8, 3194–3203.

  12. J. S. Sears, C. D. Sherrill, and A. I. Krylov, ibid., 118, No.20, 9084–9094 (2003).

    Article  CAS  Google Scholar 

  13. D. Matthys, Theory of Magnetism [Russian translation], Mir, Moscow (1967).

    Google Scholar 

  14. Y. Nagaoka, Phys. Rev., 147, No.1, 392-405 (1966).

  15. A. V. Luzanov, Teor. Eksp. Khim., 17, No.3, 292–302 (1981).

    Google Scholar 

  16. A. V. Luzanov, ibid., 27, No.4, 413–426 (1991).

    CAS  Google Scholar 

  17. A. V. Luzanov, Yu. F. Pedash, and V. V. Ivanov, “Electron-electron correlation effects in low dimensional conductors and superconductors,” in: Res. Rep. Phys. Cond. Matt., I. I. Ukrainski and A. A. Ovchinnikov (eds.), Springer, New York (1991), pp. 93–99.

    Google Scholar 

  18. A. V. Luzanov, Fiz. Molek., No. 10, 65–96 (1981).

  19. A. V. Luzanov, Teor. Mat. Fiz., 30, No.3, 361–369 (1977).

    CAS  Google Scholar 

  20. A. V. Luzanov, Zh. Strukt. Khim., 44, No.5, 785–795 (2003).

    Google Scholar 

  21. A. V. Luzanov and Yu. F. Pedash, ibid., 23, No.2, 140–142 (1982).

    CAS  Google Scholar 

  22. A. V. Luzanov, “Operator reduction method and its application to the theory of the electronic shells of excited molecules and radicals,” Physical and Mathematical Sciences Doctoral Dissertation, L. Ya. Karpov Institute, Moscow (1985).

    Google Scholar 

  23. V. O. Kruglov, Yu. F. Pedash, V. E. Umanskii, and A. V. Luzanov, Zh. Strukt. Khim., 31, No.1, 160/161 (1982).

    Google Scholar 

  24. J. J. Shapiro, Math. Phys., 6, No.11, 1680–1691 (1965).

    Article  Google Scholar 

  25. P.-O. Lowdin, Rev. Mod. Phys., 36, No.4, 966–976 (1964).

    Article  Google Scholar 

  26. G. M. Zhidomirov, P. V. Schastnev, and N. D. Chuvylkin, Quantum-Chemical Calculations of Magnetic Resonance Parameters. Density Matrices in the Theory of Molecules [in Russian], Nauka, Novosibirsk (1978).

    Google Scholar 

  27. J. E. Harriman, Int. J. Quant. Chem., 15, 611–643 (1979).

    Article  CAS  Google Scholar 

  28. A. V. Luzanov and G. E. Whyman, ibid., 20, 1179–1199 (1979).

    Article  Google Scholar 

  29. L. S. Cederbaum, W. Domske, J. Schirmer, et al., J. Chem. Phys., 69, No.4, 1591–1603 (1978).

    Article  CAS  Google Scholar 

  30. W. von Niessen, L. S. Cederbaum, and W. Domske, Excited States in Quantum Chemistry, Reidel, Dordrecht (1979), pp. 183–272.

    Google Scholar 

  31. M. W. Schmidt, K. K. Baldridge J. A. Boatz, et al., J. Comput. Chem., 14, 1347–1363 (1993).

    CAS  Google Scholar 

  32. A. V. Luzanov, A. L. Wulfov, and V. O. Krouglov, Chem. Phys. Lett., 197, 614–619 (1992).

    Article  CAS  Google Scholar 

  33. M. Head-Gordon, R. J. Rico, M. Oumi, and T. J. Lee, ibid., 219, 21–29 (1994).

    Article  CAS  Google Scholar 

  34. M. Ehara, M. Ishida, K. Toyota, and H. Nakatsuji, in: Reviews in Modern Quantum Chemistry, K. D. Sen (ed.), World Scientific, Singapore (2002), pp. 293–319.

    Google Scholar 

  35. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian-03, Revision A. 1, Gaussian Inc., Pittsburgh (2003).

    Google Scholar 

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Authors and Affiliations

  1. Institute of Single Crystals, National Academy of Sciences, Ukraine, Kharkov

    A. V. Luzanov

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Original Russian Text Copyright © 2004 by A. V. Luzanov

__________

Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 5, pp. 771–782, September–October, 2004.

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Luzanov, A.V. Spin Flip Models in the Spin Coupling Method of Many-Particle Amplitudes. J Struct Chem 45, 729–739 (2004). https://doi.org/10.1007/s10947-005-0052-3

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  • DOI: https://doi.org/10.1007/s10947-005-0052-3

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