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On the molecular electrostatic potentials obtained from CNDO wave functions

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Abstract

The various approximations proposed for computing molecular potentials with CNDO wave functions are tested on the case of guanine and shown to be unable to reproduce correctly the essential fine features of theab initio potential.

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References

  1. Giessner-Prettre, C., Pullman, A.: C.R. Acad. Sci.272 C, 750 (1971)

    Google Scholar 

  2. Giessner-Prettre, C., Pullman, A.: Theoret. Chim. Acta (Berl.)25, 83 (1972)

    Google Scholar 

  3. Giessner-Prettre, C., Pullman, A.: Theoret. Chim. Acta (Berl.)33, 91 (1974)

    Google Scholar 

  4. Bonaccorsi, R., Pullman, A., Scrocco, E., Tomasi, J.: In: Quantum aspects of heterocyclic compounds in chemistry and biochemistry, Jerusalem Symposia II, 18, E.D. Bergmann and B. Pullman (Eds.). New York: Academic Press 1970

    Google Scholar 

  5. Bonaccorsi, R., Scrocco, E., Tomasi, J.: J. Chem. Phys.52, 5270 (1970)

    Google Scholar 

  6. Bonaccorsi, R., Scrocco, E., Tomasi, J.: Theoret. Chim. Acta (Berl.)21, 17 (1971)

    Google Scholar 

  7. Bonaccorsi, R., Petrongolo, C., Scrocco, E., Tomasi, J.: Theoret. Chim. Acta (Berl.)24, 51 (1972)

    Google Scholar 

  8. Bonaccorsi, R., Pullman, A., Scrocco, E., Tomasi, J.: Chem. Phys. Letters12, 622 (1972)

    Google Scholar 

  9. Ghio, C., Tomasi, J.: Theoret. Chim. Acta (Berl.)30, 151 (1973)

    Google Scholar 

  10. Berthier, G., Bonaccorsi, R., Scrocco, E., Tomasi, J.: Theoret. Chim. Acta (Berl.)26, 101 (1972)

    Google Scholar 

  11. Gelius, U., Roos, B., Siegbahn: Theoret. Chim. Acta (Berl.)27, 171 (1972)

    Google Scholar 

  12. Clark, D.T., Adams, D.B.: Tetrahedron29, 1887 (1973)

    Google Scholar 

  13. Caballol, D.T., Gallifa, R., Martin, M., Carbo, R.: Chem. Phys. Letters25, 89 (1974)

    Google Scholar 

  14. Bonaccorsi, R., Pullman, A., Scrocco, E., Tomasi, J.: Theoret. Chim. Acta (Berl.)36, 339 (1975)

    Google Scholar 

  15. Jardetzky, O., Pappas, P., Wade, N.G.: J. Am. Chem. Soc.85, 1657 (1963)

    Google Scholar 

  16. Petrongolo, C., Tomasi, J.: Chem. Phys. Letters20, 201 (1973)

    Google Scholar 

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Authors and Affiliations

  1. Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique, Paris

    Claude Giessner-Prettre & Alberte Pullman

Authors
  1. Claude Giessner-Prettre
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  2. Alberte Pullman
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Giessner-Prettre, C., Pullman, A. On the molecular electrostatic potentials obtained from CNDO wave functions. Theoret. Chim. Acta 37, 335–339 (1975). https://doi.org/10.1007/BF01028402

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  • DOI: https://doi.org/10.1007/BF01028402

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