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Potential Energy Hypersurface Calculations for Simple Systems

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The Transfer of Molecular Energies by Collision: Recent Quantum Treatments

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 11))

Abstract

As soon as the collision partners acquire the complexity of the real systems, any evaluation of the potential V(r) becomes a topic in itself and simple analytic expressions have to give way to actual calculations that aim at rigorously taking into account all the forces at play.

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References

  1. A. Dalgarno and R. McCarroll, Proc. Roy. Soc. A237,(1956) 383.

    Google Scholar 

  2. M. Born and R. Oppenheimer, Annin. Phys. 84,(1927) 457.

    CAS  Google Scholar 

  3. M. Born and K. Huang, Dynamical Theory of Crystal Lattices, O. U. P., (1954).

    Google Scholar 

  4. M. Born, Nachr. Akad. Wiss., Göttingen, Mat. Phys. Kl., 1.

    Google Scholar 

  5. R. B. Gerber, Int. J. Quant. Chem., 11, (1967) 781.

    Google Scholar 

  6. R. B. Gerber, Proc. Roy. Soc. A309, (1969) 221.

    Google Scholar 

  7. C. A. Coulson and R. B. Gerber, Int. J. Quant. Chem. 2 (1968) 607.

    CAS  Google Scholar 

  8. J. P. Toennies, Chem. Soc. Rev., 3, 407 (1974).

    CAS  Google Scholar 

  9. J. P. Toennies, Ann. Rev. Phys. Chem., 27, 225 (1976).

    CAS  Google Scholar 

  10. M. P. Kelly, Advan. Chem. Phys., 14, 129 (1969).

    CAS  Google Scholar 

  11. R. K. Nesbet, Advan. Chem. Phys., 14, 1 (1969).

    CAS  Google Scholar 

  12. R. K. Nesbet, Int. J. Quantum Chem., 43, 117 (1971).

    Google Scholar 

  13. C. Eckart, Phys. Rev., 36, 878 (1930).

    CAS  Google Scholar 

  14. E.A. Hylleraas and B. Undheim, Z. Physik, 65, 759 (1930).

    CAS  Google Scholar 

  15. e. g., see: E. B. Wilson Jr., J. Chem. Phys., 43, S172 (1965).

    CAS  Google Scholar 

  16. H. Conroy, J. Chem. Phys., 47, 930, 5307 (1967).

    CAS  Google Scholar 

  17. S. F. Boys and N. C. Handy, Proc. Roy. Soc. Sez. A309, 209 (1969).

    Google Scholar 

  18. S. F. Boys and N. C. Handy, Proc. Roy. Soc. Ser. A310, 43 (1969).

    Google Scholar 

  19. N. C. Handy and S. T. Epstein, J. Chem. Phys., 53, 1392 (1970).

    CAS  Google Scholar 

  20. S. F. Boys and N. C. Handy, Proc. Rpy. Soc. Ser. A311, 309 (1969).

    Google Scholar 

  21. E. Clementi and D. R. Davis, J. Comp. Phys., 1, 223 (1966).

    Google Scholar 

  22. E. F. Hayes and R. G. Parr, Progr. Theor. Phys. Suppl. 40, 78 (1967).

    Google Scholar 

  23. F. A. Gianturco and D. G. Thompson, Chem. Phys. 14, 111 (1976).

    CAS  Google Scholar 

  24. F. A. Gianturco and N. Chandra, Chem. Phys. Lett., 24, 326 (1974).

    Google Scholar 

  25. F. A. Gianturco and N. K. Rahman, J. Phys. B., 10, L219 (1977).

    CAS  Google Scholar 

  26. J. C. Slater, Quantum Theory of Atomic Structure, vol.2 (McGraw-Hill, N.Y., 1960).

    Google Scholar 

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

    CAS  Google Scholar 

  28. C. C. J. Roothaan, and P. Bagus, Methods Comput. Phys., 2, 47 (1963).

    Google Scholar 

  29. M. Krauss, Tech. note N. 438, N. B. S., Washington D. C. (1967).

    Google Scholar 

  30. R. K. Nesbet, Advan. Quantum Chem., 3, 1 (1967).

    CAS  Google Scholar 

  31. R. K. Nesbet, Advan. Chem. Phys., 14, 1 (1969).

    CAS  Google Scholar 

  32. C. A. Coulson, Valence, O. U. P., Oxford, (1961).

    Google Scholar 

  33. A. C. Wahl, J. Chem. Phys., 41, 2600 (1964).

    CAS  Google Scholar 

  34. A. D. McLean, J. Chem. Phys., 39, 2653 (1963).

    CAS  Google Scholar 

  35. I. H. Hillier, V. R. Saunders and M. H. Wood, Chem. Phys. Lett., I, 323 (1970).

    Google Scholar 

  36. R. K. Nesbet, Proc. Roy. Soc., A230, 312 (1955).

    Google Scholar 

  37. P. O. Löwdin, Adv. Chem. Phys., 2, 207 (1959).

    Google Scholar 

  38. R. McWeeny and B. T. Sutcliffe, Methods of Molecular Quantum Mechanics (Academic Press, N.Y., 1969).

    Google Scholar 

  39. E. Clementi, J. Chem. Phys., 38, 2248 (1963).

    CAS  Google Scholar 

  40. T. Amos and L. C. Snyder, J. Chem. Phys., 41, 1773 (1964).

    CAS  Google Scholar 

  41. P. O. Löwdin, Rev. Mod. Phys., 36, 966 (1964).

    Google Scholar 

  42. J. C. Slater, Quantum Theory of Molecules and Solids (McGraw-Hill, N.Y.,1963).

    Google Scholar 

  43. L. C. Snyder, J. Chem. Phys., 46, 3602 (1967).

    CAS  Google Scholar 

  44. L. C. Snyder and H. Basch, J. Amer. Chem. Soc. 91, 2189 (1969).

    CAS  Google Scholar 

  45. J. A. Pople et al., J. Amer Chem. Soc, 92, 4796 (1970).

    Google Scholar 

  46. R. F. Bader and R. A. Gangi, Theoretical Chemistry Vol. II, (A Specialist Periodical Report, The Chemical Soc, 1975).

    Google Scholar 

  47. T. L. Gilbert and A. C. Wahl, J. Chem. Phys., 47, 3425 (1967).

    CAS  Google Scholar 

  48. E.A. Hylleraas, Z. Physik, 48, 469 (1928).

    CAS  Google Scholar 

  49. G. Das and A. C. Wahl, Adv. Quantum Chem., 5, 261 (1970).

    Google Scholar 

  50. R. P. Hosteny, A. R. Hinds and A. C. Wahl, Chem. Phys. Lett., 23, 9 (1973).

    CAS  Google Scholar 

  51. K. J. Miller and K. Ruedemberg, J. Chem. Phys. 48, 3450 (1968).

    CAS  Google Scholar 

  52. M. Jungen and R. Ahlrichs, Theor. Chim. Acta, 17, 339 (1970).

    CAS  Google Scholar 

  53. O. Sinanoglu, Advan. Chem. Phys., 14, 237 (1969).

    CAS  Google Scholar 

  54. C. Moeller and M.S. Plesset, Phys. Rev., 46, 618 (1934).

    Google Scholar 

  55. P. O. Löwdin, Phys. Rev., 27, 1474 (1955).

    Google Scholar 

  56. S. Hagstrom and H. Shull, Rev. Mod. Phys. 35, 624 (1963).

    CAS  Google Scholar 

  57. C. Edmiston and M. Krauss, J. Chem. Phys., 45, 1833 (1966).

    CAS  Google Scholar 

  58. F. Driessler et al., Theoret. Chim. Acta, 30, 315 (1973).

    CAS  Google Scholar 

  59. V. Staemmler, Chem. Phys., 17, 187 (1976).

    CAS  Google Scholar 

  60. A. C. Whal, in Theoretical Chemistry, W. Byers-Brown Ed., MTP Int. Review of Science, pg. 41 (Oxford, U. K., 1972).

    Google Scholar 

  61. W. Moffitt, Rep. Progr. Phys., 17, 173 (1954).

    Google Scholar 

  62. R. N. Porter, R. M. Stevens and M. Karplus, J. Chem. Phys., 49, 5163 (1968).

    CAS  Google Scholar 

  63. S. Sato, J. Chem. Phys., 23, 592 (1965).

    Google Scholar 

  64. M. Karplus, in Molecular Beams and Reaction Kinetics, pg. 320 (Academic Press, N.Y., 1970).

    Google Scholar 

  65. L. Pedersen and R. N. Porter, J. Chem. Phys., 47, 4751 (1967).

    CAS  Google Scholar 

  66. W. Moffitt, Proc. Roy. Soc. (London), A210, 245 (1951).

    Google Scholar 

  67. P. O. Löwdin, Phys. Rev., 97, 1474 (1955).

    Google Scholar 

  68. G. G. Balint-Kurti and M. Karplus, J. Chem. Phys. 50, 478 (1969).

    CAS  Google Scholar 

  69. G. G. Balint-Kurti, Mol. Phys., 25, 393 (1973).

    CAS  Google Scholar 

  70. J. D. Weeks, A. Hazi and S. A. Rice, Adv. Chem. Phys., 16., 283 (1969).

    CAS  Google Scholar 

  71. e. g. see: W. Kutzelnigg, Chem. Phys. Lett., 4, 435 (1969).

    CAS  Google Scholar 

  72. R. N. Dixon and J. M. Y. Hugo, Mol. Phys. 29, 953 (1975).

    CAS  Google Scholar 

  73. R. N. Dixon, P. W. Tasker and G. G. Balint-Kurti, Mol. Phys. 34, 1455 (1977).

    CAS  Google Scholar 

  74. For reviews see: J.O. Hirschfelder (Ed.), Adv. Chem. Phys., 12, (1967).

    Google Scholar 

  75. V. I. Gaydaenks and V. K. Nikulin, Chem. Phys. Lett., 7, 360 (1970).

    Google Scholar 

  76. R. G. Gordon and S. Kim, J. Chem. Phys., 56, 3122 (1972).

    CAS  Google Scholar 

  77. H. F. Schaefer, D. R. McLaughlin, F. E. Harris and B. J. Selder, Phys. Rev. Lett., 255, 991 (1970).

    Google Scholar 

  78. J. N. Murrell and G. Shaw, Molec. Phys., 15, 325 (1968).

    CAS  Google Scholar 

  79. e. g. see: P. Gambas, Die Statistiche Theorie des Atoms und ihre Auwendungen (Springer, Vienna, 1969).

    Google Scholar 

  80. N. H. March, Adv. Phys., 6, 1 (1957).

    Google Scholar 

  81. W. J. Carr Jr. and A. A. Manedunin, Phys. Rev., 133, 371 (1964).

    Google Scholar 

  82. F. A. Gianturco and M. Dilonardo, J. Chim. Phys., 72, 315 (1975).

    CAS  Google Scholar 

  83. W. J. Carr Jr. et al., Phys. Rev., 124, 747 (1961).

    Google Scholar 

  84. Y. S. Kim and R. G. Gordon, J. Chem. Phys., 60, 1842 (1974).

    CAS  Google Scholar 

  85. J. S. Cohen and R.T. Pack, J. Chem. Phys., 61, 2372 (1974).

    CAS  Google Scholar 

  86. A. I. M. Rae, Chem. Phys. Lett., 18, 574 (1973).

    CAS  Google Scholar 

  87. A. I. M. Rae, Mol. Phys., 29, 467 (1975).

    CAS  Google Scholar 

  88. Y.S. Kim and R. G. Gordon, J. Chem. Phys., 61, 1 (1974).

    CAS  Google Scholar 

  89. P. K. L. Drude The Theory of Optics (Longmans Green, London 1933).

    Google Scholar 

  90. V. K. Nikulin and Y. N. Tsarev, Chem. Phys., 10, 433 (1975).

    CAS  Google Scholar 

  91. Y. S. Kim and R. G. Gordon, J. Chem. Phys., 60, 4323 (1974).

    CAS  Google Scholar 

  92. F. A. Gianturco, J. Chem. Phys., 64, 1973 (1976).

    CAS  Google Scholar 

  93. E. W. McDaniel and E. A. Mason, The mobility and diffusion of ions in gases (Wiley-Interscience, N. Y. 1973).

    Google Scholar 

  94. F. A. Gianturco et al., J. Chim. Phys. 74, 66) (1977).

    Google Scholar 

  95. F.A. Gianturco and U.T. Lamanna, Physics 223C, 1 (1977).

    Google Scholar 

  96. I. R. Gatland et al., J. Chem. Phys., 66, 537 (1977).

    CAS  Google Scholar 

  97. D. F. Heller, J. Chem. Phys., 62, 1949, 3601, 3854 (1974).

    Google Scholar 

  98. Y. S. Kim, Phys. Rev., All, 796, 804 (1975).

    Google Scholar 

  99. D. L. Freeman, J. Chem. Phys., 62, 941 (1975).

    CAS  Google Scholar 

  100. B. Schneider et al., Chem. Phys. Lett., 27, 577 (1974).

    CAS  Google Scholar 

  101. S. Green and R. G. Gordon, Q. C. P. E., University of Indiana, Bloomington, Indiana 47401. Program, n. 251 (1974).

    Google Scholar 

  102. G. A. Parker et al, Chem. Phys. Lett., 33, 599 (1975).

    Google Scholar 

  103. Y. S. Kim, Thesis, Harvard U., 1973.

    Google Scholar 

  104. S. Green, J. Chem. Phys., 60, 2654 (1974).

    CAS  Google Scholar 

  105. S. Green and P. Thaddeus, Astrophysikl J., 191, 9653 (1974).

    Google Scholar 

  106. S. Green and P. Thaddeus, Astrophysical J., 205, 766 (1976).

    CAS  Google Scholar 

  107. L. Monchick and S. Green, J. Chem. Phys., 63, 2000 (1975).

    CAS  Google Scholar 

  108. L. Monchick and S. Green, J. Chem. Phys., 63, 4198 (1975).

    Google Scholar 

  109. S. Green et al., J. Chem. Phys., 633, 1154 (1975).

    Google Scholar 

  110. S. Green, J. Chem. Phys., 64, 3463 (1976).

    CAS  Google Scholar 

  111. G. A. Parker et al., J. Chem. Phys., 64, 1668 (1976).

    CAS  Google Scholar 

  112. G.C. Nielson et al., J. Chem. Phys., 66, 1396 (1977).

    CAS  Google Scholar 

  113. A.D. Mclean and M. Yoshimine, IBM J. Res. Develop. Suppl. (1967).

    Google Scholar 

  114. M.J. Clugston and R. G. Gordon, J. Chem. Phys., 66, 239 (1977).

    CAS  Google Scholar 

  115. M. J. Clugston and R. G. Gordon, J. Chem. Phys., 66, 244 (1977).

    CAS  Google Scholar 

  116. G. C. Nielson et al., J. Chem. Phys., 66, 1396 (1977).

    CAS  Google Scholar 

  117. G. C. Nielson et al., J. Chem. Phys., 64, 2055 (1977).

    Google Scholar 

  118. B. Lin, J. Chem. Phys., 58, 1925 (1973).

    Google Scholar 

  119. A. C. Yates and W. A. Lester Jr., Chem. Phys. Lett., 24, 305 (1974).

    CAS  Google Scholar 

  120. C. F. Giese and W. R. Gentry, Phys. Rev., A10, 2156 (1974).

    Google Scholar 

  121. I. G. Csizmadia et al., J. Chem. Phys., 52, 6205 (1970).

    CAS  Google Scholar 

  122. G. D. Carney and R. N. Porter, J. Chem. Phys., 60, 4251 (1974).

    CAS  Google Scholar 

  123. C. W. Bauschlicher et al., J. Chem. Phys., 59, 1286 (1973).

    CAS  Google Scholar 

  124. F. A. Gianturco, Int. J. Quantum Chem., 10, 37 (1976).

    CAS  Google Scholar 

  125. M. D. Gordon and D. Secrest, J. Chem. Phys., 52, 120 (1973).

    Google Scholar 

  126. B. Tsalpine and W. Kutzelnigg, Chem. Phys. Lett., 23, 173 (1973).

    Google Scholar 

  127. P. J. Geurts et al., Chem. Phys. Lett., 35, 444 (1975).

    CAS  Google Scholar 

  128. A. Karo et al., Status Report, Argonne Nat. Lab., (1974).

    Google Scholar 

  129. B. H. Choi et al., Chem. Phys. Lett., 48, 237 (1977).

    CAS  Google Scholar 

  130. J. W. Birks et al., J. Chem. Phys., 63, 1741 (1975).

    CAS  Google Scholar 

  131. W. A. Lester Jr. and M. Krauss, J. Chem. Phys., 52, 4775 (1970).

    CAS  Google Scholar 

  132. W. A. Lester Jr., J. Chem. Phys., 53, 1611 (1970).

    CAS  Google Scholar 

  133. W. A. Lester Jr., J. Chem. PHys., 53, 1511 (1970).

    CAS  Google Scholar 

  134. W. A. Lester Jr., J. Chem. Phys., 54, 3171 (1971)

    CAS  Google Scholar 

  135. W. Kutzelnigg et al., Chem. Phys., 1, 27 (1973).

    CAS  Google Scholar 

  136. W. A. Lester Jr., IBM J. Res. Dev., 15, 222 (1971).

    CAS  Google Scholar 

  137. V. Staemmler, Chem. Phys., 7, 17 (1975).

    CAS  Google Scholar 

  138. V. Staemmler, Chem. Phys., 17, 187 (1976).

    CAS  Google Scholar 

  139. H. B. Jansen and P. Ros, Chem. Phys. Lett., 39 140 (1969).

    Google Scholar 

  140. S. Forsen and B. Roos, Chem. Phys. Letters, 6, 128 (1970).

    CAS  Google Scholar 

  141. P. J. Bruna et al., Chem. Phys. 10, 323 (1975).

    CAS  Google Scholar 

  142. F. A. Gianturco and U. T. Lamanna (unpublished results).

    Google Scholar 

  143. S. Green et al., Chem. Phys., 17, 479 (1976).

    CAS  Google Scholar 

  144. F. A. Gianturco and U. T. Lamanna (in preparation).

    Google Scholar 

  145. K. Vasudevan et al., Chem. Phys., 5, 149 (1974).

    CAS  Google Scholar 

  146. D. M. Silver and R. M. Stevens, J. Chem. Phys., 59, 3378 (1973).

    CAS  Google Scholar 

  147. D. R. Yarkong et al., J. Chem. Phys., 60, 855 (1974).

    Google Scholar 

  148. M. H. Alexander and A. E. De Pristo, J. Chem. Phys., 65, 5009 (1976).

    CAS  Google Scholar 

  149. J. Prissette et al., Chem. Phys., to be published (1978).

    Google Scholar 

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Authors and Affiliations

  1. Institute of Physical Chemistry, The University of Bari, Via Amendola 173, Bari, Italy

    Franco Antonio Gianturco

  2. Quantum Chemistry Laboratory, (L.C.Q.E.M), C.N.R., Pisa, Italy

    Franco Antonio Gianturco

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  1. Franco Antonio Gianturco
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Gianturco, F.A. (1979). Potential Energy Hypersurface Calculations for Simple Systems. In: The Transfer of Molecular Energies by Collision: Recent Quantum Treatments. Lecture Notes in Chemistry, vol 11. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-93122-2_3

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  • DOI: https://doi.org/10.1007/978-3-642-93122-2_3

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