A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions

Journal of Chemical Physics

Volumn 122, Issue 22, 2005, Pages

  Faure, Alexandre ^a   Valiron, Pierre ^a   Wernli, Michael ^a   Wiesenfeld, Laurent ^a   Rist, Claire ^a   Noga, Josef ^b,c   Tennyson, Jonathan ^d  

^a CNRS   (France)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

^c Faculty of Natural Sciences   (Slovakia)

^d UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN MOLECULES; POTENTIAL ENERGY SURFACES; WATER MASERS; WAVE FUNCTIONS;

COLLISION AVOIDANCE; COMBUSTION; CORRELATION METHODS; ELECTRIC EXCITATION; ELECTRONIC STRUCTURE; HYDROGEN; MOLECULAR VIBRATIONS; MONOMERS; MONTE CARLO METHODS; SENSITIVITY ANALYSIS;

POTENTIAL ENERGY;

EID: 20544464141     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1935515     Document Type: Article

References (47)

1. A. C. Cheung, D. M. Rank, C. H. Townes, D. D. Thornton, and W. J. Welch, Nature (London) 221, 626 (1969).
2. K. Tereszchuk, P. F. Bernath, N. F. Zobov, S. V. Shirin, O. L. Polyansky, N. I. Libeskind, J. Tennyson, and L. Wallace, Astrophys. J. 577, 496 (2002).
3. E. A. Bergin, G. J. Melnick, J. R. Stauffer, Astrophys. J. 539, L129 (2000).
4. D. Carty, A. Goddard, I. R. Sims, and I. W. M. Smith, J. Chem. Phys. 121, 4671-4683 (2004).
5. 2O collisions, as well as collisions with electrons.
6. M. J. Weida and D. J. Nesbitt, J. Chem. Phys. 110, 156 (1999).
7. P. F. Zittel and D. E. Masturzo, J. Chem. Phys. 90, 977 (1989).
8. T. R. Phillips, S. Maluendes, and S. Green, Astrophys. J., Suppl. Ser. 107, 467 (1996).
9. M.-L. Dubernet and A. Grosjean, Astron. Astrophys. 390, 793 (2002).
10. L. Wiesenfeld, A. Faure, and T. Johann, J. Phys. B 36, 1319 (2003).
11. D. W. Schwenke, S. P. Walch, and P. R. Taylor, J. Chem. Phys. 94, 2986 (1991).
12. Q. Zhang, L. Chenyang, Y. Ma, F. Fish, M. M. Szczesniak, and V. Buch, J. Chem. Phys. 96, 6039 (1992).
13. T. R. Phillips, S. Maluendes, A. D. McLean, and S. Green, J. Chem. Phys. 101, 5824 (1994).
14. O. L. Polyansky, A. G. Csaszar, S. V. Shirin, N. F. Zobov, P. Barletta, J. Tennyson, D. W. Schwenke, and P. J. Knowles, Science 299, 539 (2003).
15. S. L. Mielke, K. A. Peterson, D. W. Schwenke, B. C. Garrett, D. G. Truhlar, J. V. Michael, M. Su, and J. W. Sutherland, Phys. Rev. Lett. 91, 063201 (2003).
16. T. Ramajäki, M. Kállay, J. Noga, P. Valiron, and L. Halonen, Mol. Phys. 102, 2297 (2004).
17. E. A. Hylleraas, Z. Phys. 54, 347 (1929).
18. J. Rychlewski, Explicitly Correlated Wave Functions in Chemistry and Physics, Progress in Theoretical Chemistry and Physics (Kluwer Academic, Dordrecht, 2003), Vol. 13.
19. J. Noga and W. Kutzelnigg, J. Chem. Phys. 101, 7738 (1994).
20. J. Noga, P. Valiron, W. Klopper, and T. Helgaker, direct CC-R12 program repository on http://www-laog.obs.ujf-grenoble.fr/~valiron/ccr12/index.html
21. J. Noga and P. Valiron, in Computational Chemistry: Reviews of Current Trends, edited by, J. Leszcynski, (World Scientific, Singapore, 2002), Vol. 7, p. 131.
22. J. Noga, P. Valiron, and W. Klopper, J. Chem. Phys. 115, 2022 (2001).
23. W. Klopper and J. Noga, ChemPhysChem 4, 32 (2003).
24. J. Noga and P. Valiron, Collect. Czech. Chem. Commun. 68, 340 (2003).
25. S. Kedžuch, J. Noga, and P. Valiron, Mol. Phys. 103, 999 (2005).
26. W. Kutzelnigg, Theor. Chim. Acta 68, 445 (1985).
27. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
28. CCSDsTd calculations employed Dunning's aug-cc-pVDZ basis sets augmented by the most diffuse higher orbital borrowed from the aug-ccpVTZ set. The calibration CCSDsTd-R12 calculations employed 9s6p4d and 19s14p8d6f4g R12 suited basis sets for H and O, respectively, and were fully correlated. All calculations were counterpoise corrected.
29. C. Schwartz and R. J. Le Roy, J. Mol. Spectrosc. 121, 420 (1987).
30. C. Rist, A. Faure, and P. Valiron (unpublished).
31. M. P. Hodges, R. J. Wheatley, G. K. Schenter, and A. H. Harvey, J. Chem. Phys. 120, 710 (2004).
32. For water, the ground-state-averaged geometry was obtained by averaging internal Radau coordinates. This choice is consistent with both the vibrational wave-function computation and the Taylor-type series expansion of the PES. This procedure is slightly different from the empirical correction used by Mas and Szalewicz.
33. E. M. Mas and K. Szalewicz, J. Chem. Phys. 104, 7606 (1996).
34. M. Jeziorska, P. Jankowski, K. Szalewicz, and B. Jeziorski, J. Chem. Phys. 113, 2957 (2000).
35. P. W. Barnes, I. R. Sims, I. W. M. Smith, G. Lendvay, and G. C. Schatz, J. Chem. Phys. 115, 4586 (2001).
36. A. M. Arthurs and A. Dalgarno, Proc. R. Soc. London, Ser. A 256, 540 (1960).
37. The computational cost of a CC calculation for a given energy and orbital angular momentum scales roughly as the cube of the number of channels required for convergence.
38. N. Balakrishnan, M. Vieira, J. F. Babb, A. Dalgarno, R. C. Forrey, and S. Lepp, Astrophys. J. 524, 1122 (1999).
39. S. Chapman and S. Green, J. Chem. Phys. 67, 2317 (1977).
40. M.-L. Dubernet (unpublished).
41. A. Faure and L. Wiesenfeld, J. Chem. Phys. 121, 6771 (2004).
42. G. Wu, G. C. Schatz, G. Lendvay, D. Fang, and L. B. Harding, J. Chem. Phys. 113, 3150 (2000).
43. R. C. Milikan and D. R. White, J. Chem. Phys. 39, 3209 (1963).
44. E. González-Alfonso, C. M. Wright, J. Cernicharo, D. Rosenthal, A. M. S. Boonman, and E. F. van Dishoeck, Astron. Astrophys. 386, 1074 (2002).
45. P. F. Zittel and D. E. Masturzo, J. Chem. Phys. 95, 8005 (1991).
46. R. V. Krems, N. Marković, A. A. Buchachenko, and S. Nordholm, J. Chem. Phys. 114, 1249 (2001).
47. A. Grosjean, M.-L. Dubernet, and C. Ceccarelli, Astron. Astrophys. 408, 1197 (2003).