Symbolic Implementation of Arbitrary-order Perturbation Theory Using Computer Algebra: Application to Vibrational-Rotational Analysis of Diatomic Molecules

Computers and Chemistry

Volumn 22, Issue 2-3, 1998, Pages 169-184

  Herbert, John M ^a,b   Ermler, Walter C ^a,c  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b KANSAS STATE UNIVERSITY   (United States)

^c Stevens Institute of Technology   (United States)

Author keywords

Computer algebra; Diatomic molecules; Molecular spectroscopy; Perturbation theory; Vibration and rotation

Indexed keywords

EID: 0347246717     PISSN: 00978485     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0097-8485(97)00050-8     Document Type: Article

References (48)

1. Adams, B. G. (1992) Physical Review, Series A 46, 4060.
2. Adams, B. G. and Arteca, G. A. (1994) Computers in Physics 8, 343.
3. Amat, G. Nielsen, H. H. and Tarrago, G. (1971) Rotation-Vibration of Polyatomic Molecules. Marcel Dekker, New York.
4. Bouanich, J. P. (1987a) Computer Physics Communications 47, 259.
5. Bouanich, J. P. (1987b) Journal of Quantitative Spectroscopy and Radiative Transfer 37, 17.
6. Bouanich, J. P. (1987c) Journal of Quantitative Spectroscopy and Radiative Transfer 38, 89.
7. Bunker, P. R. (1972) Journal of Molecular Spectroscopy 5, 478.
8. Carney, G. D. Sprandel, L. L. and Kem, C. W. (1978) In Advances in Chemical Physics, eds I. Prigogine and S. A. Rice, Vol. 37, pp. 305-379. John Wiley, New York.
9. Carter, S. and Handy, N. C. (1982) Molecular Physics 47, 1445.
10. Choi, S. E. and Light, J. C. (1992) Journal of Chemical Physics 97, 7031.
11. Dalgamo, A. (1961) In Quantum Theory, Elements, ed. D. R. Bates, Vol. I, pp. 171-209. Academic Press, New York.
12. Darling, B. T. and Dennison, D. M. (1939) Physical Review 57, 128.
13. Dennison, D. M. and Hecht, K. T. (1962) In Quantum Theory, Aggregates of Particles, ed. D. R. Bates, Vol. II, pp. 247-322. Academic Press, New York.
14. Dudas, M. M., Hsieh, H. C. and Ermler, W. C. (1992) Mathematica Journal 2, 66.
15. Dunham, J. L. (1932) Physical Review 41, 721.
16. Dunning Jr. T. H. ed. (1990) In Advances in Molecular Electronic Structure Theory Calculation and Characterization of Molecular Potential Energy Surfaces, Vol. I. JAI Press, Greenwich.
17. Ermler, W. C. and Hsieh, H. C. (1990) In Advances in Molecular Electronic Structure Theory. Calculation and Characterization of Molecular Potential Energy Surfaces, ed. T. H. Dunning, Vol. I, pp. 1-44. JAI Press, Greenwich.
18. Fernández, F. M. (1992) Journal of Physics, Series A 25, 495.
19. Goldsmith, M., Arnat, G. and Nielsen, H. H. (1956) Journal of Chemical Physics 24, 1178.
20. Harding, L. B. and Ermler, W. C. (1985) Journal of Computational Chemistry 6, 13.
21. Herbert, J. M. (1997a) Technical Memorandum No. 222, Argonne National Laboratory, Division of Mathematics and Computer Science. (Available by anonymous FTP at ftp://info.mcs.anl.gov/pub/tech_reports/reports/TM222.ps.Z.).
22. Herbert, J. M. (1997b) Argonne National Laboratory Report No. 97111, 1991. (Available by anonymous FFP at ftp://info.mcs.anl.gov/pub/tech_reports/reports/ANL9711.ps.Z.).
23. Herzberg, G. and Howe, L. L. (1959) Canadian Journal of Physics 37, 636.
24. Herzberg, G. and Monfils, A. (1960) Journal of Molecular Spectroscopy 5, 482.
25. Huber, K. P. and Herzberg, G. (1979) Molecular Spectra and Molecular Structure, Vol. IV. Constants of Diatomic Molecules. Van Nostrand Reinhold, New York.
26. Hulburt, H. M. and Hirschfelder, J. O. (1941) Journal of Chemical Physics 9, 61.
27. Hulburt, H. M. and Hirschfelder, J. O. (1961) Journal of Chemical Physics 35, 1901.
28. Jones, H. W. (1994) International Journal of Quantum Chemistry 51, 417.
29. Kern, C. W. and Matcha, R. L. (1968) Journal of Chemical Physics 49, 2081.
30. Kolos, W. and Wolniewicz, L. (1964) Journal of Chemical Physics 41, 3663.
31. Krohn, B. J., Ermler, W. C. and Kern, C. W. (1974) Journal of Chemical Physics 60, 22.
32. Levine, I. N. (1974) Quantum Chemistry, 2nd ed. Allyn and Bacon, Boston.
33. Levine, I. N. (1975) Molecular Spectroscopy. John Wiley, New York.
34. Matsen, F. A. (1970) Vector Spaces and Algebrasfor Chemistry and Physics. Holt, Rinehart, and Winston, New York.
35. McRae, S. M. and Vrscay, E. R. (1992) Journal of Mathematical Physics 33, 3004.
36. Morse, P. M. (1929) Physical Review 34, 57.
37. Nielsen, H. H. (1951) Reviews of Modern Physics 23, 90.
38. Niño, A. and Muñoz-Caro, C. (1995) Computers and Chemistry 19, 371.
39. Ogilvie, J. F. (1981) Proceeding of the Royal Society of London, Series A 378, 287.
40. Ogilvie, J. F. (1982) Proceeding of the Royal Society of London, Series A 381, 479.
41. Romanowski, H., Bowman, J. M. and Harding, L. B. (1985) Journal of Chemical Physics 82, 4155.
42. Sanders, F. C. and Scherr, C. W. (1969) Physical Review 181, 84.
43. Sprandel, L. L. and Kern, C. W. (1972) Molecular Physics 24, 1383.
44. Stoicheff, B. P. (1957) Canadian Journal of Physics 35, 730.
45. Townes, C. H. and Schawlow, A. L. (1955) Microwave Spectroscopy. McGraw-Hill, New York.
46. Vinette, E. and Čížek, J. (1988) Computer Physics Communications 52, 35.
47. Wilson Jr., E. B., Decius, J. C. and Cross, P. C. (1980) Molecular Vibrations. Dover, New York.
48. Wolfram, S. (1996) The Mathematica Book, 3rd ed. Wolfram Media, Champaigne; and Cambridge University Press, Cambridge.