A very high accuracy potential energy surface for H3

Physical Chemistry Chemical Physics

Volumn 1, Issue 6, 1999, Pages 929-937

  Wu, Y S Mark ^a   Kuppermann, Aron ^a   Anderson, James B ^b  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN;

ACCURACY; ANALYTICAL ERROR; ARTICLE; CALCULATION; ENERGY; GEOMETRY; QUANTUM CHEMISTRY; SYSTEM ANALYSIS;

EID: 0033559369     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a808797k     Document Type: Article

References (46)

1. 1 J. Z. H. Zhang and W. H. Miller, Chem. Phys. Lett., 1988, 153, 465.
2. 2 M. Mladenovic, M. Zhao, D. G. Truhlar, D. W. Schwenke and D. J. Kouri, J. Phys. Chem., 1988, 92, 7035.
3. 3 D. E. Manolopoulos and R. E. Wyatt, Chem. Phys. Lett., 1989, 159, 123.
4. 4 J. M. Launay and M. Le Dourneuf, Chem. Phys. Lett., 1989, 163, 178
5. 5 M. Zhao, D. G. Truhlar, D. W. Schwenke and D. J. Kouri, J. Phys. Chem., 1990, 94, 7074.
6. 6 Y-S. M. Wu, A. Kuppermann and B. Lepetit, Chem. Phys. Lett., 1991, 186, 319.
7. 7 W. H. Miller and J. Z. H. Zhang, J. Phys. Chem., 1991, 95, 12.
8. 8 T. J. Park and J. C. Light, J. Chem. Phys., 1991, 96, 8853.
9. 9 D. Neuhauser, R. S. Judson, D. J. Kouri, D. E. Adelman, N. E. Shafer, D. A. V. Kliner and R. N. Zare, Science, 1992, 257, 519.
10. 10 S. L. Mielke, R. S. Friedman, D. G. Truhlar and D. W. Schwenke, Chem. Phys. Lett., 1992, 118, 359.
11. 11 Y-S. M. Wu and A. Kuppermann, Chem. Phys. Lett., 1993, 201, 178.
12. 12 A. Kuppermann and Y-S. M. Wu, Chem. Phys. Lett., 1993, 205, 577; erratum, 1993, 213, 636.
13. 12 A. Kuppermann and Y-S. M. Wu, Chem. Phys. Lett., 1993, 205,577; erratum, 1993, 213, 636.
14. 13 S. L. Mielke, D. G. Truhlar and D. W. Schwenke, J. Phys. Chem., 1994, 98, 1053.
15. 14 A. Kuppermann and Y-S. M. Wu, Chem. Phys. Lett., 1995, 241, 229; erratum, 1995, 243, 586.
16. 15 A. Kuppermann, in Dynamics of Molecules and Chemical Reactions, ed. R. E. Wyatt and J. Z. H. Zhang, Marcel Dekker, New York, 1996, pp. 411-472.
17. 16 D. Neuhauser, R. S. Judson, M. Baer and D. J. Kouri, J. Chem. Phys., 1997, 93, 727.
18. 17 P. Siegbahn and B. Liu, J. Chem. Phys., 1978, 68, 2457.
19. 18 D. G. Truhlar and C. J. Horowitz, J. Chem. Phys., 1978, 68, 2466; erratum, 1979, 71, 1514.
20. 19 A. J. C. Varandas, F. B. Brown, C . A. Mead, D. G. Truhlar and N. Blais, J. Chem. Phys., 1987, 86, 6258.
21. 20 A. I. Boothroyd, W. J. Keogh, P. G. Martin and M. R. Peterson, J. Chem. Phys., 1996, 104, 7139.
22. 21 J. B. Anderson, C. A. Traynor and B. M. Boghosian, J. Chem. Phys., 1991, 95, 7418.
23. 22 J. B. Anderson, J. Chem. Phys., 1992, 96, 3702.
24. 23 D. L. Diedrich and J. B. Anderson, Science, 1992, 258, 786.
25. 24 J. B. Anderson, C. A. Traynor and B. M. Boghosian, J. Chem. Phys., 1993, 99, 345.
26. 25 D. L. Diedrich and J. B. Anderson, J. Chem. Phys., 1994, 100, 8089.
27. 26 J. B. Anderson, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, ed. S. R. Langhoff, Kluwer, Dordrecht, 1995, pp. 1-45.
28. 27 D. K. Hoffman, A. Frishman and D. J. Kouri, Chem. Phys. Lett., 1996, 262, 393.
29. 28 A. Frishman, D. K. Hoffman and D. J. Kouri, J. Chem. Phys., 1997, 107, 804.
30. 29 T. Hollebeck, T-S. Ho and H. Rabitz, J. Chem. Phys., 1997, 106, 7223.
31. 30 G. C. Schatz, A. Papaioannou, L. A. Pederson, L. B. Harding, T. Hollebeck, T-S. Ho and H. Rabitz, J. Chem. Phys., 1997, 107, 2340.
32. 31 B. R. Johnson, J. Chem. Phys., 1980, 73, 5051.
33. 32 A. Kuppermann, in Advances in Molecular Vibrations and Collision Dynamics, ed. J. Bowman, JAI, Greenwich, CT, 1994, vol. 2B, pp. 117-186.
34. 33 L. M. Delves, Nucl. Phys., 1959, 9, 391 ; 1960, 20, 275.
35. 33 L. M. Delves, Nucl. Phys., 1959, 9, 391 ; 1960, 20, 275.
36. 34 This is a straight-forward extension to three-dimensions of the bi-cubic spline procedure described by W. H. Press, B. P. Flannery, S. A. Teukolsky and W. T. Vetterling, in Numerical Recipes, Cambridge University Press, Cambridge, 1989, pp. 100-101.
37. 35 W. Kolos, K. Szalewicz and H. J. Monkhorst, J. Chem. Phys., 1986, 84, 3278.
38. 36 H. Partridge, C. W. Bauschlicher, J. R. Sallcop and E. Levin, J. Chem. Phys., 1993, 99, 5951.
39. 37 The Linpack Benchmark, TOP500, http://www.netlib.org/ benchmark/top500/top500.list.html, 18 June 1998.
40. 38 A. Kuppermann and Y-S. M. Wu, to be published.
41. 39 Ref. 15, p. 427.
42. 40 N. C. Handy and A. M. Lee, Chem. Phys. Lett., 1996, 252, 425.
43. 41 W. Kutzelnigg, Mol. Phys., 1997, 90, 909.
44. 42 W. Cencek, J. Rychlewski, R. Jaquet and W. Kutzelnigg, J. Chem. Phys., 1998, 108, 2831.
45. 43 R. Jaquet, W. Cencek, W. Kutzelnigg and J. Rychlewski, J. Chem. Phys., 1998, 108, 2837.
46. 44 L. Wolniewicz, J. Chem. Phys., 1993, 99, 1851.