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Typische Modelle und Programme

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Molecular Modelling für Anwender

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Zusammenfassung

Die Kräfte zwischen Partikeln können in vier Kategorien eingeteilt werden: a) Gravitation, b) Elektromagnetismus, c) starke und d) schwache Kräfte.

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Literatur

  1. H.-B. Bürgi: Angew. Chem., 87, 461(1975).

    Google Scholar 

  2. K Gundertofte et al.: J. Comput. Chem., 12, 200 (1991).

    Google Scholar 

  3. S.L. Mayo, B.D. Olafson, W.A. Goddard: J. Phys. Chem., 94, 8897 (1990).

    Google Scholar 

  4. S.J. Weiner, P.A. Kollmann, D.A. Case, U.Ch. Singh, C. Ghio, G. Alagona, S. Profeta, P. Weiner: J. Am. Chem. Soc., 106, 765 (1984).

    Google Scholar 

  5. W.F. van Gunsteren, H.J.C. Berendsen: Groningen Molecular Simulation (GROMOS) Library Manual, Bionas, Groningen 1987.

    Google Scholar 

  6. B.R. Brooks, R.E. Bruccoleri, B.D. Olafson, D.J. States, S. Swaminathan, M. Karplus: J. Comput. Chem., 4,187 (1983).

    Google Scholar 

  7. P. Kollmann et al.: J. Comput. Chem., 7, 230 (1986).

    Google Scholar 

  8. N.J. Allinger. J. Mn. Chem. Soc., 99, 8127 (1977).

    Google Scholar 

  9. O. Ermer, S. Lifson: J. Am. Chem. Soc., 95, 4121 (1973).

    Google Scholar 

  10. J. Gasteiger, M. Marsili: Tetrahedron, 36, 3219 (1980).

    Google Scholar 

  11. A.J. Hopfinger und R.A. Pearlstein: J. Comput. Chem., 5, 486 (1984).

    Google Scholar 

  12. J.M. Leonard, W.D. Ashman: J. Comput. Chem., 11, 954 (1990).

    Google Scholar 

  13. L. Onsager: J. Am. Chem. Soc., 58,1486 (1936).

    Google Scholar 

  14. R.J. Abraham, E. Bretschneider: in “Internal Rotation in Molecules”, Wiley-Interscience, N.Y., 1974, p. 481.

    Google Scholar 

  15. A. Warshel, S.T. Russel: Quart. Rev. Biophys., 17, 283 (1984).

    Google Scholar 

  16. H.A. Scheraga et al.: J. Phys. Chem., 91, 4105, 4109, 4118 (1987).

    Google Scholar 

  17. D. Eisenberg, A.D. McLachlan: Nature (London), 319,199 (1986).

    Google Scholar 

  18. A.J. Hopfinger, R.A. Pearlstein: J. Comput. Chem., 5, 486 (1984).

    Google Scholar 

  19. A. Szabo, N.S. Ostlind: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. MacMillan, N.Y., 1982.

    Google Scholar 

  20. M. Scholz, H.-J. Köhler: Quantenchemie, Band 3. Hüthig-Verlag, Heidelberg,1981.

    Google Scholar 

  21. R McWeeny: Nature, 243,196 (1973).

    Google Scholar 

  22. J.A. Pople, R.K. Nesbet: J. Chem. Phys., 22, 571 (1954).

    Google Scholar 

  23. C.C.J. Roothaan: Rev. Mod. Phys., 23, 69 (1951).

    Google Scholar 

  24. B. Brooks, H.F. Schäfer. J. Chem. Phys., 70, 5092 (1979).

    Google Scholar 

  25. B. Brooks et al.: Physica Scripta, 21, 312 (1980).

    Google Scholar 

  26. R Shepart: Advances in Chemical Physics, 69, 63–200 (1987).

    Google Scholar 

  27. P. Carsky, B.A. Hess, L.J. Schaad: J. Comput. Chem., 5, 280 (1984).

    Google Scholar 

  28. C.W. Bauschlicher, Jr.: J. Chem. Phys., 72, 880 (1980).

    Google Scholar 

  29. J. Brickmann et al.: Chemie in unserer Zeit, 12, 23 (1978).

    Google Scholar 

  30. W.J. Hehre, R.F. Stewart, J.A. Pople: J. Chem. Phys., 51, 2657 (1969).

    Google Scholar 

  31. W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople: J. Chem. Phys., 52, 2769 (1970).

    Google Scholar 

  32. M.S. Gordon, M.D. Bjorke, F.J. Marsh, M.S. Korth: J. Am. Chem. Soc., 100, 2670 (1978).

    Google Scholar 

  33. W.J. Pietro, B.A. Levi, W.J. Hehre, R.F. Stewart: Inorg. Chem., 19, 2225 (1980).

    Google Scholar 

  34. W.J. Pietro et al.: Inorg. Chem., 20, 3650 (1980).

    Google Scholar 

  35. W.J. Pietro, W.J. Hehre: J. Comput. Chem., 4, 241(1983).

    Google Scholar 

  36. S. Huzinaga, J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai, H. Tatewaki: Gaussian Basis Sets for Molecular Calculations. Elsevier, Amsterdam, 1984.

    Google Scholar 

  37. T.H. Dunning: J. Chem. Phys., 55, 716 (1971).

    Google Scholar 

  38. A.D. McLean & G.S. Chandler: J. Chem. Phys., 72, 5639 (1980).

    Google Scholar 

  39. R. Krishnan et al.: J. Chem. Phys., 72, 650 (1980).

    Google Scholar 

  40. Douglas J. DeFrees et al.: J. Am. Chem. Soc., 101, 4085 (1979).

    Google Scholar 

  41. J.S. Binkey, J.A. Pople: J. Chem. Phys., 66, 879 (1977).

    Google Scholar 

  42. M.M. Francl et al.: J. Chem. Phys., 77, 3654 (1982).

    Google Scholar 

  43. J.B. Collins et al.: J. Chem. Phys., 64, 5142 (1976).

    Google Scholar 

  44. KD. Dobbs, W.J. Hehre: J. Comput. Chem., 7, 359 (1986).

    Google Scholar 

  45. W.J. Pietro et al.: J. Am. Chem. Soc., 104, 5039 (1982).

    Google Scholar 

  46. P.C. Hariharan, J.A. Pople: Theoret. Chim. Acta, 28, 213 (1973).

    Google Scholar 

  47. T. Clark et al.: J. Comput. Chem., 4, 294 (1983).

    Google Scholar 

  48. M.J. Frisch, J.A. Pople, J.S. Binkley: J. Chem. Phys., 80, 3265 (1984).

    Google Scholar 

  49. LR. Kahn, P. Baybutt, D.G. Truhlar: J. Chem. Phys., 65, 3826 (1976).

    Google Scholar 

  50. W.J. Stevens, H. Basch, M. Krauss: J. Chem. Phys., 81, 6026 (1984).

    Google Scholar 

  51. P.J. Hay, W.R. Wadt: J. Chem. Phys., 82, 270, 284, 299 (1985).

    Google Scholar 

  52. W.M.F. Fabian: J. Comput. Chem., 12, 17 (1991).

    Google Scholar 

  53. J.E. Gano et al.: J. Comput. Chem., 12, 126 (1991).

    Google Scholar 

  54. H. Basch, A. Viste, H.B. Gray: Theoœt. Chim. Acta, 3, 458 (1965).

    Google Scholar 

  55. P. Pyykkö: Relativistic Theory of Atoms and Molecules, Springer (Berlin), 1986.

    Google Scholar 

  56. P. Pyykkö: Chem. Rev., 88, 563 (1988).

    Google Scholar 

  57. P. Pyykkö: Adv. Quant. Chem., 11, 353 (1978).

    Google Scholar 

  58. W.M.F. Fabian: J. Comput. Chem., 12,17 (1991).

    Google Scholar 

  59. J.E. Gano et al.: J. Comput. Chem., 12,126 (1991).

    Google Scholar 

  60. A.D. Buckingham J. Chem. Phys., 30,1580 (1959).

    Google Scholar 

  61. D. Neumann, J.W. Moskowitz: J. Chem. Phys., 49, 2056 (1968).

    Google Scholar 

  62. J.J.P. Stewart MOPAC, a Semiempirical Molecular Orbital Program In: J. Comp.-Aided Mol. Design, 4,1(1990).

    Google Scholar 

  63. Nguyên Trong Anh: Die Woodward-Hoffmann-Regeln und ihre Anwendungen. Verlag Chemie, 1972.

    Google Scholar 

  64. Ian Fleming: Grenzorbitale und Reaktionen organischer Verbindungen, Verlag Chemie, 1979.

    Google Scholar 

  65. T.A. Albright, J.K. Burdett, M.H. Whangbo: Orbital Interactions in Chemistry, John Wiley, 1985.

    Google Scholar 

  66. C.A. Coulson, H.C. Longuet-Higgins: Proc. Roy. Soc. [London], A191, 39 (1947)

    Google Scholar 

  67. R.S. Mulliken: J. Chem. Phys., 23, 1833, 1841, 2338, 2743 (1955).

    Google Scholar 

  68. R. Ahlrichs, C. Ehrhardt: Chemie in unserer Zeit,19,120 (1985).

    Google Scholar 

  69. W.H.E. Schwarz und H.E. Mons: Chem. Phys. Letters, 156, 275 (1989).

    Google Scholar 

  70. W.D. Gwinn: J. Chem. Phys., 55, 477 (1971).

    Google Scholar 

  71. J.A. Boatz, M.S. Gordon: J. Chem. Phys., 93,1819 (1989).

    Google Scholar 

  72. I. Ando, G.A. Webb: Theory of NMR Parameters, Academic Press, 1983.

    Google Scholar 

  73. J.A. Pople: J. Chem. Phys., 57, 53 (1963); ibid., 57, 60 (1963).

    Google Scholar 

  74. J.A. Pople, D. P. Santry: Molec Phys., 8,1 (1964).

    Google Scholar 

  75. R Ditchfield: J. Chem. Phys., 56,5688 (1972).

    Google Scholar 

  76. J.A. Pople, J.W. McIver, N.S. Ortlund: J. Chem. Phys., 49, 2960 (1968).

    Google Scholar 

  77. A.C. Blizzard, D.P. Santry: J. Chem. Phys., 55, 950 (1971).

    Google Scholar 

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© 1991 B. G. Teubner Stuttgart

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Kunz, R.W. (1991). Typische Modelle und Programme. In: Molecular Modelling für Anwender. Teubner Studienbücher Chemie. Vieweg+Teubner Verlag, Wiesbaden. https://doi.org/10.1007/978-3-322-94723-9_3

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  • DOI: https://doi.org/10.1007/978-3-322-94723-9_3

  • Publisher Name: Vieweg+Teubner Verlag, Wiesbaden

  • Print ISBN: 978-3-519-03511-4

  • Online ISBN: 978-3-322-94723-9

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