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Molecular Structure Calculations on the Cray-XMP and Cyber 205 Supercomputers at NASA AMES

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Supercomputer Simulations in Chemistry

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 44))

Abstract

Selected molecular structure calculations performed on the NASA Ames CRAY-XMP and CYBER 205 supercomputers are described. We first present an overview of the work underway at Ames. We then present a more detailed discussion of the computation of accurate dissociation energies of ionic diatomic and triatomic molecules, and of studies on small metal clusters that serve as a model for both perfect crystal faces and small gas phase particles. These examples illustrate that supercomputers significantly increase the size of the systems that can be considered, as well as the accuracy to which spectroscopic parameters can be determined.

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References

  1. This fact is perhaps best illustrated by the computational fluid dynamicists at Ames, who have plotted problem size versus time, and find the growth in problem size exceeds the growth in computer power.

    Google Scholar 

  2. “Algorithms vs Architectures for Computational Chemistry”, H. Partridge and C. W. Bauschlicher, “Algorithms, Architectures and the Future of Scientific Computation”, ed. T. Tajima and F. A. Matsen, University of Texas Press, Austin, Texas; also D. H. Calahan, private communication.

    Google Scholar 

  3. P.E.M. Siegbahn, M.R.A. Blomberg, and C.W. Bauschlicher, J. Chem. Phys., 81, 2103 (1984).

    Article  CAS  Google Scholar 

  4. T. Takai, T. Halicioglu and W.A. Tiller, Script. Metall., 19, 709 (1985).

    Article  CAS  Google Scholar 

  5. T. Halicioglu, H.O. Pamuk and S. Erkoc, Surf. Sci., 143, 601 (1984).

    Article  CAS  Google Scholar 

  6. T. Halicioglu and D.M. Cooper, Materials Sci. Engin., 62, 121 (1984).

    Article  CAS  Google Scholar 

  7. C.W. Bauschlicher, S.P. Walch, and H. Partridge, J. Chem. Phys., 76, 1033 (1982).

    Article  CAS  Google Scholar 

  8. “Theoretical Studies of Transition Metal Dimers”, S.P. Walch and C.W. Bauschlicher, “Comparison of ab initio Quantum Chemistry with Experiment”, ed R. Bartlett, D. Reidel Publishing Company, Boston (1985).

    Google Scholar 

  9. S.P. Walch and C.W. Bauschlicher, submitted to J. Chem. Phys.

    Google Scholar 

  10. L.B. Knight, R.W. Woodward, R.J. Van Zee, and W. Weltner, J. Chem. Phys., 79, 5820 (1983).

    Article  CAS  Google Scholar 

  11. S.P. Walch and B.C. Laskowski, submitted J. Chem. Phys.

    Google Scholar 

  12. M.D. Morse, J.B. Hopkins, P.R.R. Langridge-Smith, and R.E. Smalley, J. Chem. Phys., 79, 5316 (1983).

    Article  CAS  Google Scholar 

  13. A. Komornicki and H. King, submitted to NATO workshop on gradient methods.

    Google Scholar 

  14. B.C. Laskowski, R.L. Jaffe, and A. Komornicki, submitted for publication, proceeding of ACS Hawaii meeting, Dec. 1984.

    Google Scholar 

  15. S.D. Hong, S.Y. Chung, R.R. Fedors and J. Moacanin, J. Polymer Sci.: Polymer Physics Ed., 21, 1647 (1983).

    Article  CAS  Google Scholar 

  16. A. Gupta, private communication, relayed by R.L. Jaffe.

    Google Scholar 

  17. D.M. Cooper, R.L. Jaffe and J.O. Arnold, J. Spacecraft and Rockets, 22, 60 (1985).

    Article  CAS  Google Scholar 

  18. H. Partridge, C.W. Bauschlicher, and J.R. Stallcop, J. Quant. Spectrosc. and Radiat. Transfer, 33, 653 (1985).

    Article  CAS  Google Scholar 

  19. H. Partridge, and J.R. Stallcop, A paper 85-0917 AIAA 20th Thermophysics Conference, Williamsburg, VA, June 19–21 (1985).

    Google Scholar 

  20. J.R. Stallcop and H. Partridge, in press Phys. Rev. Lett.

    Google Scholar 

  21. V.A. Belyaev, B.G. Brezhnev and E.M. Erastov, Sov. Phys. JETP, 27, 924 (1968).

    Google Scholar 

  22. R.R. Stebbings, A. C.H. Smith and H. Ehrhardt, J. Geophys. Res., 69, 2349 (1964).

    Article  CAS  Google Scholar 

  23. W.M. Huo, V. McKoy, M.A.P. Lima, and T.L. Gibson, paper 85-1034, AIAA 20th Thermophysics Conference, Williamsburg, VA, June 19–21 (1985).

    Google Scholar 

  24. M.A.P. Lima, T.L. Gibson, W.M. Huo and V. McKoy, Phys. Rev. A, to be published.

    Google Scholar 

  25. L.M. Brescansin, M.A.P. Lima, W.M. Huo and V. McKoy, Phys. Rev. A, to be published.

    Google Scholar 

  26. E.E. Whiting, NASA TN D-7268, Wash. D.C. 1973.

    Google Scholar 

  27. E.E. Whiting and R.W. Nicholls, Astrophys. J. Supplement Series. No 235, 27, 1 (1974).

    Article  Google Scholar 

  28. H. Partridge, S.R. Langhoff, B.H. Lengesfield, and B. Liu, J. Quant. Spectrosc. Radiat. Transfer, 30, 449 (1983).

    Article  CAS  Google Scholar 

  29. C. Linton and R.W. Nicholls, J. Quant. Spectrosc. Radiat. Transfer, 9, 1 (1969).

    Article  CAS  Google Scholar 

  30. S.R. Langhoff, R.L. Jaffe, J.H. Yee and A. Dalgarno, Geophys. Res. Lett., 10, 896 (1983).

    Article  CAS  Google Scholar 

  31. S.R. Langhoff, H.J. Werner and P. Rosmus, “Theoretical Transition Probabilities for the OH Meinel System”, to be published.

    Google Scholar 

  32. S.R. Langhoff, unpublished.

    Google Scholar 

  33. J.R. Reimers, K.R. Wilson and E.J. Heller, J. Chem. Phys., 79, 4749 (1983).

    Article  CAS  Google Scholar 

  34. J.R. Reimers, K.R. Wilson, E.J. Heller, J. and S. R. Langhoff, J. Chem. Phys., 82, 5064 (1985).

    Article  CAS  Google Scholar 

  35. W.M. Huo, K.P. Gross, and R.L. McKenzie, Phys. Rev. Lett., 54, 1012 (1985).

    Article  CAS  Google Scholar 

  36. “Theoretical Dissociation Energies for Ionic Molecules”, S.R. Langhoff, C.W. Bauschlicher, and H. Partridge, “Comparison of ab initio Quantum Chemistry with Experiment”, ed. R. Bartlett, D. Reidel Publishing Company, Boston (1985).

    Google Scholar 

  37. C.W. Bauschlicher, S.R. Langhoff, and H. Partridge, submitted J. Chem. Phys.

    Google Scholar 

  38. S.R. Langhoff, C.W. Bauschlicher, and H. Partridge, submitted J. Chem. Phys.

    Google Scholar 

  39. H. Partridge, S.R. Langhoff, and C.W. Bauschlicher, submitted Chem. Phys. Lett.

    Google Scholar 

  40. S.R. Langhoff, C.W. Bauschlicher, and H. Partridge, to be published.

    Google Scholar 

  41. H. Partridge, S.R. Langhoff, and C.W. Bauschlicher, to be published.

    Google Scholar 

  42. H. Partridge, S.R. Langhoff, and C.W. Bauschlicher, to be published.

    Google Scholar 

  43. C.W. Bauschlicher, S.R. Langhoff, and H. Partridge, Chem. Phys. Lett., 115, 124 (1985).

    Article  CAS  Google Scholar 

  44. C.W. Bauschlicher, B.H. Lengsfield and B. Liu, J. Chem. Phys., 77, 4084 (1982).

    Article  CAS  Google Scholar 

  45. C.E. Moore, Atomic energy levels, Natl. Bur. Stand. (US) circ. 467 (1949).

    Google Scholar 

  46. H. Hotop and W.C. Lineberger, J. Phys. Chem Ref. Data, 4, 530 (1975).

    Article  Google Scholar 

  47. E.A. McCullough Jr., J. Chem. Phys., 62, 3991 (1975); L. Adamowicz and E.A. McCullough Jr., J. Chem. Phys. 75, 2475 (1981); E.A. McCullough Jr., J. Phys. Chem., 86, 2178 (1982).

    Article  CAS  Google Scholar 

  48. S.R. Langhoff and E.R. Davidson, Int. J. Quantum Chem., 8, 61 (1974).

    Article  CAS  Google Scholar 

  49. R. Ahlrichs, P. Scharf and C. Ehrhardt, J. Chem. Phys., 82, 890 (1985).

    Article  CAS  Google Scholar 

  50. L. Brewer and E. Brackett, Chem Rev., 61, 425 (1961).

    Article  CAS  Google Scholar 

  51. J. Drowart, G. Exsteen and G. Verhaegen, Trans. Farad. Soc, 60, 1920 (1964).

    Article  CAS  Google Scholar 

  52. R.D. Srivastava, High Temp. Sci., 8, 225 (1976). Recommended values on review of the experimental literature through 1975.

    CAS  Google Scholar 

  53. J.W. Cox and P.J. Dagdigian, J. Phys. Chem., 88 (1984) 2455.

    Article  CAS  Google Scholar 

  54. J.A. Irvin and P.J. Dagdigian, J. Chem. Phys., 73, 176 (1980).

    Article  CAS  Google Scholar 

  55. F. Engelke, R.K. Sander and R.N. Zare, J. Chem. Phys., 65, 1146 (1976).

    Article  CAS  Google Scholar 

  56. K.P. Huber and G. Herzberg, “Molecular Spectra and Molecular Structure,” (Van Nostrand Reinhold, New York, 1979).

    Google Scholar 

  57. M.W. Chase Jr., J.L. Curnutt, R.A. McDonald, and A.N. Syverud, J. Phys. and Chem. Ref. Data 7, 793 (1978). JANAF Thermochemical Tables, 1978 supplement.

    Article  CAS  Google Scholar 

  58. R. Colin, P. Goldfinger and M. Jeunehomme, Trans. Faraday Soc, 60, 306 (1964).

    Article  CAS  Google Scholar 

  59. P.J. Kalff and C.Th.J. Alkemade, J. Chem. Phys., 59, 2572 (1973).

    Article  CAS  Google Scholar 

  60. J.B. Pedley and E.M. Marshall, J. Phys. Chem. Data, 12, 967 (1983).

    Article  CAS  Google Scholar 

  61. L. Brewer, and G.M. Rosenblatt, “Advances in High Temperature Chemistry”, edited by L. Eyring (Academic, New York, 1969) p. 1.

    Google Scholar 

  62. C. Batalli-Cosmovici, and K.W. Michel, Chem. Phys. Lett., 16, 77 (1972).

    Article  CAS  Google Scholar 

  63. A. Lagerquist, and L. Huldt, A. Naturforsch., 9a, 991 (1954).

    Google Scholar 

  64. I.V. Veits, and L.V. Gurvich, Zh. Fiz. Khim., 31, 2306 (1957).

    CAS  Google Scholar 

  65. G. Drummond, and R.F. Barrow, Trans. Faraday Soc, 47, 1275 (1951).

    Article  CAS  Google Scholar 

  66. R.N. Zare, private communication.

    Google Scholar 

  67. E Murad, Chem. Phys. Lett., 72, 295 (1980).

    Article  CAS  Google Scholar 

  68. D.M. Lindsay, D.R. Herschbach, and A.L. Kwiram, J. Chem. Phys., 60, 315 (1974).

    Article  CAS  Google Scholar 

  69. R.R. Herrn and D.R. Herschbach, J. Chem. Phys., 2, 5783 (1970).

    Google Scholar 

  70. J.N. Allison and W.A. Goddard III, J. Chem. Phys., 77, 4259 (1982). See also J.N. Allison, R.J. Cave and W.A. Goddard III, J. Phys. Chem., 88, 1262 (1984).

    Article  CAS  Google Scholar 

  71. S.P. So and W.G. Richards, Chem. Phys. Lett., 32, 227 (1975).

    Article  CAS  Google Scholar 

  72. S.M. Freund, E. Herbst, R.P. Mariella and W. Klemperer, J. Chem. Phys., 56, 1467 (1972); R.A. Berg, L. Wharton, W. Klemperer, A. Bu and J.L. Stauffer, ibid 43, 2416 (1965).

    Article  CAS  Google Scholar 

  73. W.D. Knight, K. Clemenger, W.A. de Heer, W.A. Saunders, M.Y. Chou, and M.L. Cohen, Phys. Rev. Letters, 52 2141 (1984).

    Article  CAS  Google Scholar 

  74. M.E. Geusic, M.D. Morsé and R.E. Smalley, J. Chem. Phys., 82, 590 (1985).

    Article  CAS  Google Scholar 

  75. E.K. Parks, K. Liu, S.C. Richsmeier, L.G. Pobo, ans S.J. Riley, J. Chem. Phys., 82, 5470 (1985), and references therein.

    Article  CAS  Google Scholar 

  76. H. Poppa, Vacuum, 34, 1081 (1985), and Ultramicroscopy, 11, 105 (1983).

    Article  Google Scholar 

  77. P. Gallezot, Catal.-Rev. Sci. Eng., 20, 121 (1979).

    Article  CAS  Google Scholar 

  78. R.D. Moorhead and H. Poppa, Proc. IX Int. Vac Congress Madrid (1983), Ext. Abstr., P 11.

    Google Scholar 

  79. G.C. Bond, “Metal Support and Additive Effects in Catalysis”, B. Imelik et. al. Edts., p. 1, Elsevier, Amsterdam (1982).

    Google Scholar 

  80. P.S. Bagus, H.F. Schaefer, and C.W. Bauschlicher, J. Chem. Phys., 78, 1390 (1983).

    Article  CAS  Google Scholar 

  81. T.H. Upton and W.A. Goddard, Phys. Rev. Lett., 46, 1635 (1981), and T.H. Upton and W.A. Goddard, “Critical Reviews in Solid State and Material Sciences”, CRC Press (1981).

    Article  CAS  Google Scholar 

  82. P.S. Bagus, C.W. Bauschlicher, C.J. Nelin, B.C. Laskowski, and M. Seel, J. Chem. Phys., 81, 3594 (1984).

    Article  CAS  Google Scholar 

  83. P.S. Bagus, K. Hermann and C.W. Bauschlicher, J. Chem. Phys. 80, 4378 (1984).

    Article  CAS  Google Scholar 

  84. P.S. Bagus, K. Herman, and C.W. Bauschlicher, J. Chem. Phys., 81, 1966 (1984).

    Article  CAS  Google Scholar 

  85. C.W. Bauschlicher, P.S. Bagus, C.J. Nelin, and B.O. Roos, submitted for publication.

    Google Scholar 

  86. C.W. Bauschlicher, and C.J. Nelin, submitted for publication.

    Google Scholar 

  87. P. Madhaven and J.L. Whitten, J. Chem. Phys., 77, 2673 (1982), and references therein.

    Article  Google Scholar 

  88. M. R. A. Blomberg and P.E.M. Siegbahn, J. Chem. Phys., 78 986, 5682 (1983).

    Article  CAS  Google Scholar 

  89. F.J. Kimpsel, J.A. Knapp, and W.E. Eastman, Phys. Rev., B19, 2872 (1979).

    Google Scholar 

  90. C.W. Bauschlicher and P.S. Bagus, Phys. Rev. Letters, 52, 200 (1984).

    Article  CAS  Google Scholar 

  91. C.W. Bauschlicher and P.S. Bagus, Phys. Rev. Letters, 54, 349 (1985).

    Article  CAS  Google Scholar 

  92. J. Stohr, R. Jeager, and T. Kendelewicz, Phys. Rev. Lett., 49, 142 (1982) and references therein.

    Article  Google Scholar 

  93. J.M. Szeftel, S. Lehwald, H. Ibach, T.S. Rahman, J.E. Black and D.L. Mills, Phys. Rev. Lett., 51, 268 (1983), and references therein.

    Article  CAS  Google Scholar 

  94. S. Andersson, P.-A. Karlsson and M. Persson, Phys. Rev. Lett., 51, 2378 (1983), and references therein.

    Article  CAS  Google Scholar 

  95. C.W. Bauschlicher, submitted for publication.

    Google Scholar 

  96. C.W. Bauschlicher, in press Chem. Phys. Lett.

    Google Scholar 

  97. T. Narusawa, W.M. Gibson and E. Tronqvist, Surf. Sci., 114, 331 (1982).

    Article  CAS  Google Scholar 

  98. C.W. Bauschlicher, Chem. Phys. Lett., 117, 33 (1985).

    Article  CAS  Google Scholar 

  99. C.W. Bauschlicher, and L. Pettersson, to be published.

    Google Scholar 

  100. H. Partridge and C.W. Bauschlicher to be published.

    Google Scholar 

  101. M. Yoshimine, J. Chem. Phys., 57, 1108 (1972).

    Article  CAS  Google Scholar 

  102. P.A.G. O’Hare and A.C. Wahl, J. Chem. Phys., 56, 4516 (1972).

    Article  Google Scholar 

  103. B.C. Laskowski, S.R. Langhoff and P.E.M. Siegbahn, Int. J. Quantum Chem., 23, 483 (1983).

    Article  CAS  Google Scholar 

  104. M. Van Hove and S.Y. Tong, J. Vac. Sci. Technol., 12, 230 (1975).

    Article  Google Scholar 

  105. C.W. Bauschlicher, P.S. Bagus and B.N. Cox, J. Chem. Phys., 77, 4032 (1982).

    Article  CAS  Google Scholar 

  106. R.G. Wyckoff, “Crystal Structures”, Second edition (Interscience, New York, 1964).

    Google Scholar 

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Author information

Authors and Affiliations

  1. NASA Ames Research Center, Moffett Field, CA, 94035, USA

    Charles W. Bauschlicher Jr. & Stephen R. Langhoff

  2. Research Institute for Advanced Computer Science, NASA Ames Research Center, Moffett Field, CA, 94035, USA

    Harry Partridge

Authors
  1. Charles W. Bauschlicher Jr.
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  2. Stephen R. Langhoff
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  3. Harry Partridge
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Editor information

Editors and Affiliations

  1. Dept. 48B MS 428, Data Systems Division, IBM Corporation, Neighborhood Road, Kingston, New York, 12401, USA

    M. Dupuis

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Bauschlicher, C.W., Langhoff, S.R., Partridge, H. (1986). Molecular Structure Calculations on the Cray-XMP and Cyber 205 Supercomputers at NASA AMES. In: Dupuis, M. (eds) Supercomputer Simulations in Chemistry. Lecture Notes in Chemistry, vol 44. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-51060-1_4

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  • DOI: https://doi.org/10.1007/978-3-642-51060-1_4

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