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Potential Energy Functions

  • Debra J. Searles
  • Ellak I. von Nagy-Felsobuki
Part of the Lecture Notes in Chemistry book series (LNC, volume 61)

Abstract

Calculations of spectroscopic parameters require knowledge of a functional representation of the electronic surface. Despite the problems associated with singularities [1] workers will continue to represent surfaces by functional forms. Consequently, there have been numerous functional representations proposed in the literature, with the review of Searles and von Nagy-Felsobuki [2] and monographs of Murrell and coworkers [3], Mezey [4] and Varandas [5] documenting some of these approaches.

Keywords

Potential Energy Surface Power Series Expansion Alkali Metal Halide Triatomic Molecule Pade Approximants 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References to Chapter IV

  1. 1.
    Brown WB, Steiner E (1966) J Chem Phys 44: 3934CrossRefGoogle Scholar
  2. 2.
    Searles DJ, von Nagy-Felsobuki EI (1991) In: Vibrational spectra and structure, Durig JR (Ed), Vol 19, Elsevier, AmsterdamGoogle Scholar
  3. 3.
    Murrell JN, Carter S, Farantos SC, Huxley P, Varandas AJC (1984) Molecular potential energy functions, John Wiley & Sons, BrisbaneGoogle Scholar
  4. 4.
    Mezey PG (1987) Potential energy hypersurfaces, Elsevier, AmsterdamGoogle Scholar
  5. 5.
    Varandas AJC (1990) In: Trends in atomic and molecular physics, Univeridad, Yanez M (Ed), Autonomade Madrid, MadridGoogle Scholar
  6. 6.
    Le Roy RJ (1980) In: Semiclassical methods in molecular scattering and spectroscopy, Child MS (Ed), Reidel, LondonGoogle Scholar
  7. 7.
    Vidal CR, Scheingraber H (1977) J Mol Spectrosc 65: 46CrossRefGoogle Scholar
  8. 8.
    Pardo A, Poyato JML, Camacho JJ, Martin E (1988) Spectrochim Acta Part A44: 335CrossRefGoogle Scholar
  9. 9.
    Dunham JL (1932) Phys Rev 41: 713CrossRefGoogle Scholar
  10. 10.
    Dunham JL (1932) Phys Rev 41: 721CrossRefGoogle Scholar
  11. 11.
    Simons G, Parr RG, Finlan JM (1973) J Chem Phys 59: 3229CrossRefGoogle Scholar
  12. 12.
    Ogilvie JF (1981) Proc R Soc London Ser A378: 287CrossRefGoogle Scholar
  13. 13.
    Thakkar AJ (1975) J Chem Phys 62: 1693CrossRefGoogle Scholar
  14. 14.
    Huffaker JN (1976) J Chem Phys 64: 3175CrossRefGoogle Scholar
  15. 15.
    Morse PM (1929) Phys Rev 34: 57CrossRefGoogle Scholar
  16. 16.
    Coolidge AS, James HM, Vernon EL (1938) Phys Rev 54: 726CrossRefGoogle Scholar
  17. 17.
    Carney GD, Porter RN (1976) J Chem Phys 65: 3547CrossRefGoogle Scholar
  18. 18.
    Burton PG, von Nagy-Felsobuki EI, Doherty G, Hamilton M (1985) Mol Phys 55: 527CrossRefGoogle Scholar
  19. 19.
    Burton PG, von Nagy-Felsobuki EI, Doherty G, Hamilton M (1984) Chem Phys 83: 83CrossRefGoogle Scholar
  20. 20.
    Carney GD, Curtiss LA, Langhoff SR (1976) J Mol Spectrosc 61: 371CrossRefGoogle Scholar
  21. 21.
    Meyer W, Botschwina P, Burton PG (1986) J Chem Phys 84: 891CrossRefGoogle Scholar
  22. 22.
    Jordan KD, Kinsey JL, Silbey R (1974) J Chem Phys 61: 911CrossRefGoogle Scholar
  23. 23.
    Jorish VS, Scherbak NB (1979) Chem Phys Lett 67: 160CrossRefGoogle Scholar
  24. 24.
    Sonnleitner SA, Beckel CL, Colucci AJ, Scaggs ER (1981) J Chem Phys 75: 2018CrossRefGoogle Scholar
  25. 25.
    Pardo A, Camacho JJ, Poyato JML (1986) Chem Phys Lett 131: 490CrossRefGoogle Scholar
  26. 26.
    Murrell JN, Varandas AJC, Brandao J (1987) Theor Chim Acta 71: 459CrossRefGoogle Scholar
  27. 27.
    Forsythe GE, Malcolm MA, Moler CB (1977) Computer methods for mathematical computations, Prentice-Hall, New YorkGoogle Scholar
  28. 28.
    Malik DJ, Eccles J, Secrest D (1980) J Comput Phys 38: 157CrossRefGoogle Scholar
  29. 29.
    Sathyamurthy N, Raff LM (1975) J Chem Phys 63: 464CrossRefGoogle Scholar
  30. 30.
    Dunne SJ, Searles DJ, von Nagy-Felsobuki EI (1987) Spectrochim Acta A43: 699CrossRefGoogle Scholar
  31. 31.
    Bruehl M, Schatz GC (1988) J Phys Chem 92: 7223CrossRefGoogle Scholar
  32. 32.
    Whitehead RJ, Handy NC (1976) J Mol Spectrosc 59: 459CrossRefGoogle Scholar
  33. 33.
    Vegiri A, Farantos SC (1988) J Phys Chem 92: 2723CrossRefGoogle Scholar
  34. 34.
    Carter S, Mills IM, Murrell JN, Varandas AJC (1982) Mol Phys 45: 1053CrossRefGoogle Scholar
  35. 35.
    Schmidt-Mink I, Müller W, Meyer W (1985) Chem Phys 92: 263CrossRefGoogle Scholar
  36. 36.
    Searles DJ, Burke T, von Nagy-Felsobuki EI (1988) AINSE Technical Report No. 88/21.Google Scholar
  37. 37.
    Hessel MM, Vidal CR (1979) J Chem Phys 70: 4439CrossRefGoogle Scholar
  38. 38.
    Bowman JM, Kuppermann A (1975) Chem Phys Lett 34: 523CrossRefGoogle Scholar
  39. 39.
    Searles DJ, Dunne SJ, von Nagy-Felsobuki EI (1988) Spectrochim Acta A44: 505CrossRefGoogle Scholar
  40. 40.
    Searles DJ, von Nagy-Felsobuki EI (1991) Phys Rev A43: 3365CrossRefGoogle Scholar
  41. 41.
    Beckel CL, Engelke R (1968) J Chem Phys 49: 5199CrossRefGoogle Scholar
  42. 42.
    Beckel CL (1976) J Chem Phys 65: 4319CrossRefGoogle Scholar
  43. 43.
    Wilkinson JH (1978) In: Numerical software: needs and availability, Jacobs D (Ed), Academic Press, New YorkGoogle Scholar
  44. 44.
    Searles DJ, von Nagy-Felsobuki EI (1992) Comp Phys Comm 67: 527CrossRefGoogle Scholar
  45. 45.
    Wang F, Searles DJ, von Nagy-Felsobuki EI (1992) J Chin Chem Soc 39: 339Google Scholar
  46. 46.
    Farantos S, Leisegang EC, Murrell JN, Sorbie K, Texeira-Dias JJC, Varandas AJC (1977) Mol Phys 34: 947.CrossRefGoogle Scholar
  47. 47.
    Murrell JN, Craven W, Vincent M, Zhu ZH (1985) Mol Phys 56: 839CrossRefGoogle Scholar
  48. 48.
    Sorbie KS, Murrell JN (1975) Mol Phys 29: 1387CrossRefGoogle Scholar
  49. 49.
    Sato S (1955) J Chem Phys 23: 2465CrossRefGoogle Scholar
  50. 50.
    Ellison FO (1963) J Am Chem Soc 85: 3540.CrossRefGoogle Scholar
  51. 51.
    Mills IM (1974) Theoretical Chemistry, Chemical Society Specialist Periodical Report,Vol. 10, LondonGoogle Scholar
  52. 52.
    Shelton RD, Nielson HH, Fletcher WH (1954) J Chem Phys 22: 1791Google Scholar
  53. 53.
    Watson JKG (1968) Mol Phys 15: 479CrossRefGoogle Scholar
  54. 54.
    Whitehead RJ, Handy NC (1975) J Mol Spectrosc 55: 356CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1993

Authors and Affiliations

  • Debra J. Searles
    • 1
  • Ellak I. von Nagy-Felsobuki
    • 2
  1. 1.Research School of ChemistryAustralian National UniversityCanberraAustralia
  2. 2.Department of ChemistryThe University of NewcastleCallaghanAustralia

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