Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H+ H 2 reaction

Journal of Chemical Physics

Volumn 122, Issue 22, 2005, Pages

  Mielke, Steven L ^a   Schwenke, David W ^b   Peterson, Kirk A ^c  

^a NORTHWESTERN UNIVERSITY   (United States)

^b NASA AMES RESEARCH CENTER   (United States)

^c WASHINGTON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BORN-OPPENHEIMER DIAGONAL CORRECTION (BODC); COMPLETE BASIS-SET (CBS) LIMIT; COMPLETE CONFIGURATION-INTERACTION (CCI) LIMIT; DIATOMICS IN MOLECULES (DIM); QUANTUM MONTE CARLO (QMC);

APPROXIMATION THEORY; EIGENVALUES AND EIGENFUNCTIONS; ERROR CORRECTION; ESTIMATION; EXTRAPOLATION; HAMILTONIANS; HYDROGEN; ISOMERS; KINETIC ENERGY; LOW TEMPERATURE EFFECTS; MONTE CARLO METHODS; POTENTIAL ENERGY; QUANTUM THEORY;

ISOTOPES;

EID: 20544467157     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1917838     Document Type: Article

References (60)

1. M. Born and J. R. Oppenheimer, Ann. Phys. 84, 457 (1927).
2. S. L. Mielke, B. C. Garrett, and K. A. Peterson, J. Chem. Phys. 111, 3806 (1999).
3. S. L. Mielke, B. C. Garrett, and K. A. Peterson, J. Chem. Phys. 116, 4142 (2002).
4. M. Born and K. Huang, The Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford, 1954).
5. S. L. Mielke, K. A. Peterson, D. W. Schwenke, B. C. Garrett, D. G. Truhlar, J. V. Michael, M.-C. Su, and J. W. Sutherland, Phys. Rev. Lett. 91, 063201 (2003).
6. B. A. Ridley, W. R. Schulz, and D. J. Le Roy, J. Chem. Phys. 44, 3344 (1966).
7. A. A. Westenberg and N. De Haas, J. Chem. Phys. 47, 1393 (1967).
8. D. N. Mitchell and D. J. Le Roy, J. Chem. Phys. 58, 3449 (1973).
9. J. V. Michael and J. R. Fisher, J. Phys. Chem. 94, 3318 (1990).
10. J. V. Michael, M.-C. Su, and J. W. Sutherland, J. Phys. Chem. A 108, 432 (2004).
11. I. S. Jayaweera and P. D. Pacey, J. Phys. Chem. 94, 3614 (1990).
12. J. V. Michael, J. Chem. Phys. 92, 3394 (1990).
13. W. Kołos and J. Rychlewski, J. Chem. Phys. 98, 3960 (1993).
14. L. Wolniewicz, J. Chem. Phys. 99, 1851 (1993).
15. W. Cencek and W. Kutzelnigg, Chem. Phys. Lett. 266, 383 (1997).
16. W. Cencek, J. Rychlewski, R. Jaquet, and W. Kutzelnigg, J. Chem. Phys. 108, 2831 (1998).
17. H. Sellers and P. Pulay, Chem. Phys. Lett. 103, 463 (1984).
18. N. C. Handy, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 84, 4481 (1986).
19. A. G. Ioannou, R. D. Amos, and N. C. Handy, Chem. Phys. Lett. 251, 52 (1996).
20. S. Garashchuk, J. C. Light, and V. A. Rassolov, Chem. Phys. Lett. 333, 459 (2001).
21. P. Saxe and D. R. Yarkony, J. Chem. Phys. 86, 321 (1987).
22. J. O. Jensen and D. R. Yarkony, J. Chem. Phys. 89, 975 (1988).
23. A. O. Mitrushenkov, P. Palmieri, C. Puzzarini, and R. Tarroni, Mol. Phys. 98, 1677 (2000).
24. D. W. Schwenke, J. Chem. Phys. 118, 6898 (2003).
25. E. F. Valeev and C. D. Sherrill, J. Chem. Phys. 118, 3921 (2003).
26. B. Ruscic, A. F. Wagner, L. B. Harding, J. Phys. Chem. A 106, 2727 (2002).
27. O. L. Polansky, A. G. Császár, S. V. Shirin, N. F. Zobov, P. Barletta, J. Tennyson, D. W. Schwenke, and P. J. Knowles, Science 299, 539 (2003).
28. M. S. Schuurman, S. R. Muir, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 120, 11586 (2004).
29. B. Temelso, E. F. Valeev, and C. D. Sherrill, J. Phys. Chem. A 108, 3068 (2004).
30. B. C. Garrett and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.448709 82, 4543 (1985);
31. B. C. Garrett and D. G. Truhlar, J. Chem. Phys. 84, 7057E (1986).
32. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
33. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
34. See EPAPS Document No. E-JCPSA6-122-003523 for 15 pages of supplementary information specifying the mcc-pV8Z and aug-mcc-pV8Z basis sets and all BODC data reported in summary form in Table. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
35. J. Komasa, W. Cencek, and J. Rychlewski, in Computational Methods in Science and Technology, edited by, J. Rychlewski, J. Weglarz, and, K. W. Wojciechowski, (Scientific Publishers OWN, Poznan, 1996), Vol. 2, p. 87.
36. D. L. Diedrich and J. B. Anderson, Science 258, 786 (1992).
37. K. E. Riley and J. B. Anderson, J. Chem. Phys. 118, 3437 (2003).
38. Y.-S. M. Wu, A. Kuppermann, and J. B. Anderson, Phys. Chem. Chem. Phys. 1, 929 (1999).
39. D. L. Diedrich and J. B. Anderson, J. Chem. Phys. 100, 8089 (1994).
40. W. Kutzelnigg, Mol. Phys. 90, 909 (1997).
41. D. W. Schwenke, J. Phys. Chem. A 105, 2352 (2001).
42. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
43. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
44. H.-J. Werner, P. J. Knowles, J. Almlöf, MOLPRO.
45. T. D. Crawford, C. D. Sherrill, E. F. Valeev, PSI3 (2003).
46. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
47. D. W. Schwenke, J. Chem. Phys. 122, 014107 (2005).
48. N. C. Handy and A. M. Lee, Chem. Phys. Lett. 252, 425 (1996).
49. C. Schwartz, Phys. Rev. 126, 1015 (1962).
50. D. P. Carroll, H. J. Silverstone, and R. M. Metzger, J. Chem. Phys. 71, 4142 (1979).
51. R. N. Hill, J. Chem. Phys. 83, 1173 (1985).
52. W. Kutzelnigg and J. D. Morgan III, J. Chem. Phys. 96, 4484 (1992).
53. J. M. L. Martin, Chem. Phys. Lett. 259, 669 (1996).
54. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olson, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998).
55. B. M. Dinelli, C. R. Le Sueur, J. Tennyson, and R. D. Amos, Chem. Phys. Lett. 232, 295 (1995).
56. A. Tajti, P. G. Szalay, A. G. Császár, J. Chem. Phys. 121, 11599 (2004).
57. C. P. Goņalves and J. R. Mohallem, Theor. Chem. Acc. 110, 367 (2003).
58. C. P. Goņalves and J. R. Mohallem, J. Comput. Chem. 25, 1736 (2004).
59. D. M. Garner, D. G. Fleming, and R. J. Mikula, Chem. Phys. Lett. 121, 80 (1985).
60. I. D. Reid, D. M. Garner, L. Y. Lee, M. Senba, D. J. Arseneau, and D. G. Fleming, J. Chem. Phys. 86, 5578 (1987).