Distributed approximating functional fit of the H3 ab initio potential-energy data of Liu and Siegbahn

Journal of Chemical Physics

Volumn 107, Issue 3, 1997, Pages 804-811

  Frishman, Anatoli ^a   Hoffman, David K ^a   Kouri, Donald J ^b  

^a IOWA STATE UNIVERSITY   (United States)

^b University of Houston   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000851614     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474380     Document Type: Article

References (51)

1. A number of reviews are listed in this, and the next six references; G. C. Schatz, Rev. Mod. Phys. 61, 669 (1989).
2. J. N. Murrill, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Verandas, Molecular Potential Energy Functions (Wiley, New York, 1984).
3. D. M. Hirst, Potential Energy Surfaces (Taylor and Francis, London, 1985).
4. N. Sathymurthy, Comp. Phys. Rep. 3, 1 (1985); N. Sathymurthy and L. M. Raff, J. Chem. Phys. 63 464 (1975); N. Sathymurthy, R. Rangarajan, and L. M. Raff, ibid. 64 4606 (1976).
5. N. Sathymurthy, Comp. Phys. Rep. 3, 1 (1985); N. Sathymurthy and L. M. Raff, J. Chem. Phys. 63 464 (1975); N. Sathymurthy, R. Rangarajan, and L. M. Raff, ibid. 64 4606 (1976).
6. N. Sathymurthy, Comp. Phys. Rep. 3, 1 (1985); N. Sathymurthy and L. M. Raff, J. Chem. Phys. 63 464 (1975); N. Sathymurthy, R. Rangarajan, and L. M. Raff, ibid. 64 4606 (1976).
7. J. N. L. Connor, Comput. Phys. Commun. 17, 117 (1979).
8. D. G. Truhlar, R. Stechler, and M. S. Gordon, Chem. Rev. 87, 217 (1987).
9. See also the early articles by: P. J. Kuntz, in Dynamics of Molecular Collisions, edited by W. M. Miller (Plenum, New York, 1976), P. J. Kuntz, in Atom-Molecule Collision Theory, edited by R. B. Bernstein (Plenum, New York, 1979) p 79; J. S. Wright and S. K. Gray, J. Chem. Phys. 69, 67 (1978); M. A. Gittens, D. M. Hirst, and M. F. Guest, Faraday Discus. Chem. Soc. 62, 67 (1977).
10. See also the early articles by: P. J. Kuntz, in Dynamics of Molecular Collisions, edited by W. M. Miller (Plenum, New York, 1976), P. J. Kuntz, in Atom-Molecule Collision Theory, edited by R. B. Bernstein (Plenum, New York, 1979) p 79; J. S. Wright and S. K. Gray, J. Chem. Phys. 69, 67 (1978); M. A. Gittens, D. M. Hirst, and M. F. Guest, Faraday Discus. Chem. Soc. 62, 67 (1977).
11. See also the early articles by: P. J. Kuntz, in Dynamics of Molecular Collisions, edited by W. M. Miller (Plenum, New York, 1976), P. J. Kuntz, in Atom-Molecule Collision Theory, edited by R. B. Bernstein (Plenum, New York, 1979) p 79; J. S. Wright and S. K. Gray, J. Chem. Phys. 69, 67 (1978); M. A. Gittens, D. M. Hirst, and M. F. Guest, Faraday Discus. Chem. Soc. 62, 67 (1977).
12. See also the early articles by: P. J. Kuntz, in Dynamics of Molecular Collisions, edited by W. M. Miller (Plenum, New York, 1976), P. J. Kuntz, in Atom-Molecule Collision Theory, edited by R. B. Bernstein (Plenum, New York, 1979) p 79; J. S. Wright and S. K. Gray, J. Chem. Phys. 69, 67 (1978); M. A. Gittens, D. M. Hirst, and M. F. Guest, Faraday Discus. Chem. Soc. 62, 67 (1977).
13. An extremely accurate fit, using splines, of the HCO surface, e.g., was carried out by Bowman et al. with the final fit involving some 250 000 parameters; see J. M. Bowman, J. S. Bittman, and L. B. Harding, J. Chem. Phys. 85, 911 (1986). In general, spline fits require large numbers of parameters and yield smooth values for the function and its first derivative.
14. See, e.g., D. G. Truhlar and C. J. Horowitz, J. Chem. Phys. 68, 2466 (1978); 71, 1514 (E) (1979).
15. See, e.g., D. G. Truhlar and C. J. Horowitz, J. Chem. Phys. 68, 2466 (1978); 71, 1514 (E) (1979).
16. D. K. Hoffman, T. L. Marchioro, M. Arnold, Y. Huang, W. Zhu, and D. J. Kouri, J. Math. Chem. 20, 117 (1996); A. M. Frishman, D. K. Hoffman, M. Arnold, R. J. Rakauskas, and D. J. Kouri, Chem. Phys. Lett. 252, 62 (1996); 256, 684 (E) (1996).
17. D. K. Hoffman, T. L. Marchioro, M. Arnold, Y. Huang, W. Zhu, and D. J. Kouri, J. Math. Chem. 20, 117 (1996); A. M. Frishman, D. K. Hoffman, M. Arnold, R. J. Rakauskas, and D. J. Kouri, Chem. Phys. Lett. 252, 62 (1996); 256, 684 (E) (1996).
18. D. K. Hoffman, T. L. Marchioro, M. Arnold, Y. Huang, W. Zhu, and D. J. Kouri, J. Math. Chem. 20, 117 (1996); A. M. Frishman, D. K. Hoffman, M. Arnold, R. J. Rakauskas, and D. J. Kouri, Chem. Phys. Lett. 252, 62 (1996); 256, 684 (E) (1996).
19. D. K. Hoffman, A. M. Frishman, and D. J. Kouri, Chem. Phys. Lett. 262, 393 (1996).
20. K. A. Nguyen, I. Rossi, and D. G. Truhlar, J. Chem. Phys. 103, 5522 (1995).
21. T.-S. Ho and H. Rabitz, J. Chem. Phys. 104, 2584 (1996); H. Rabitz, G. C. Schatz, and L. B. Harding (private communication).
22. T.-S. Ho and H. Rabitz, J. Chem. Phys. 104, 2584 (1996); H. Rabitz, G. C. Schatz, and L. B. Harding (private communication).
23. D. Shepard, Proceedings of the 23rd ACM National Conference (ACM, New York, 1968), p. 517.
24. B. Liu, J. Chem. Phys. 58, 1925 (1973).
25. P. Siegbahn, and B. Liu, J. Chem. Phys. 68, 2457 (1978).
26. 7M. Zhao, D. G. Truhlar, D. W. Schwenke, and D. J. Kouri, J. Phys. Chem. 94, 7074 (1990); N. C. Blais, M. Zhao, D. G. Truhlar, D. W. Schwenke, and D. J. Kouri, Chem. Phys. Lett. 166, 11 (1990).
27. 7M. Zhao, D. G. Truhlar, D. W. Schwenke, and D. J. Kouri, J. Phys. Chem. 94, 7074 (1990); N. C. Blais, M. Zhao, D. G. Truhlar, D. W. Schwenke, and D. J. Kouri, Chem. Phys. Lett. 166, 11 (1990).
28. D. Neuhauser, R. S. Judson, D. J. Kouri, D. E. Adelman, N. E. Shafer, D. A. V. Kliner, and R. N. Zare, Science 257, 579 (1992).
29. See, e.g., D. A. V. Kliner, D. E. Adelman, R. N. Zare, J. Chem. Phys. 75, 1648 (1991).
30. A. Kuppermann and Y.-S. M. Wu, Chem. Phys. Lett. 205, 577 (1993); 213, 636 (1993).
31. A. Kuppermann and Y.-S. M. Wu, Chem. Phys. Lett. 205, 577 (1993); 213, 636 (1993).
32. T.-S. Ho, H. Rabitz, S. E. Choi, and M. I. Lester, J. Chem. Phys. 102, 2282 (L) (1995); 104, 1187 (1996).
33. T.-S. Ho, H. Rabitz, S. E. Choi, and M. I. Lester, J. Chem. Phys. 102, 2282 (L) (1995); 104, 1187 (1996).
34. D. H. Zhang and J. C. Light, J. Chem. Phys. 103, 9713 (1996).
35. Q. Wu and J. Z. H. Zhang, Chem. Phys. Lett. 252, 195 (1996).
36. J. Z. H. Zhang and T. Peng, J. Chem. Phys. 105, 6072 (1996).
37. W. Zhu, T. Peng, and J. Z. H. Zhang, J. Chem. Phys. 106, 1742 (1997).
38. D. J. Kouri, D. K. Hoffman, T. Peng, and J. Z. H. Zhang, Chem. Phys. Lett. 262, 519 (1996).
39. S. C. Althorpe, D. J. Kouri, D. K. Hoffman, and J. Z. H. Zhang, Faraday Trans. Chem. Soc. 93, 703 (1997).
40. D. J. Kouri and D. K. Hoffman (in preparation).
41. D. K. Hoffman, T. L. Marchioro, M. Arnold, Y. Huang, W. Zhu, and D. J. Kouri, J. Math. Chem. 20, 117 (1996).
42. A. Frishman, D. K. Hoffman, M. Arnold, R. J. Rakauskas, and D. J. Kouri, Chem. Phys. Lett. 252, 62 (1996); 256, 684 (E) (1996).
43. A. Frishman, D. K. Hoffman, M. Arnold, R. J. Rakauskas, and D. J. Kouri, Chem. Phys. Lett. 252, 62 (1996); 256, 684 (E) (1996).
44. D. K. Hoffman, A. Frishman, and D. J. Kouri, Chem. Phys. Lett. 262, 393 (1996).
45. D. J. Kouri, W. Zhu, X. Ma, B. M. Pettitt, and D. K. Hoffman, J. Phys. Chem. 96, 9622 (1992).
46. D. K. Hoffman, M. Arnold, and D. J. Kouri, J. Phys. Chem. 96, 6539 (1992); 97, 1110 (1993).
47. D. K. Hoffman, M. Arnold, and D. J. Kouri, J. Phys. Chem. 96, 6539 (1992); 97, 1110 (1993).
48. See AIP document No.: PAPS JCPSA-107-804-25 for 25 pages of detailed results of various fits using the DAFs. Order by PAPS number and journal reference from American Institute of Physics, Physics Auxiliary Publication Service, Carolyn Gehlbach, 500 Sunnyside Boulevard, Woodbury, New York 11797-2999. Fax: 516-576-2223, e-mail: paps@aip.org. The price is $1.50 for each microfiche (98 pages) or $5.00 for photocopies of up to 30 pages, and $0.15 for each additional page over 30 pages. Airmail additional. Make checks payable to the American Institute of Physics.
49. 3 other calculations have been subsequently carried out [see, for example H. Partridge, C. W. Bauschlicher, Jr., and J. R. Stallcop, J. Chem. Phys. 99, 5951 (1993); A. I. Boothroyd, W. J. Keogh, P. G. Martin, and M. R. Peterson, ibid. 104, 7139 (1996), and references cited therein]. However, not only is inclusion of such data not a simple matter for the reasons cited, but it is not germane to our purpose here, which is to illustrate the tests for well-tempered behavior discussed at the end of Sec. II and other features of the DAF fit.
50. 3 other calculations have been subsequently carried out [see, for example H. Partridge, C. W. Bauschlicher, Jr., and J. R. Stallcop, J. Chem. Phys. 99, 5951 (1993); A. I. Boothroyd, W. J. Keogh, P. G. Martin, and M. R. Peterson, ibid. 104, 7139 (1996), and references cited therein]. However, not only is inclusion of such data not a simple matter for the reasons cited, but it is not germane to our purpose here, which is to illustrate the tests for well-tempered behavior discussed at the end of Sec. II and other features of the DAF fit.
51. M. Arnold, D. K. Hoffman, and D. J. Kouri (unpublished).