A modified potential for HO2 with spectroscopic accuracy

Journal of Chemical Physics

Volumn 130, Issue 13, 2009, Pages

  Brandão, João ^a   Rio, Carolina M A ^a   Tennyson, Jonathan ^b  

^a UNIVERSIDADE DO ALGARVE   (Portugal)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO CALCULATIONS; DOUBLE MANY-BODY EXPANSIONS; GLOBAL PROPERTIES; HIGH QUALITIES; HYDROPEROXYL RADICALS; INTERNAL DYNAMICS; MORSE OSCILLATORS; ROTATIONAL CONSTANTS; SPECTROSCOPIC DATUM; VIBRATIONAL LEVELS;

HYDROGEN INORGANIC COMPOUNDS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

POTENTIAL ENERGY;

PERHYDROXYL RADICAL; PEROXIDE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; QUANTUM THEORY; SPECTROSCOPY; THERMODYNAMICS; VIBRATION;

MODELS, CHEMICAL; PEROXIDES; QUANTUM THEORY; SPECTRUM ANALYSIS; THERMODYNAMICS; VIBRATION;

EID: 64549089227     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3103491     Document Type: Article

References (62)

1. M. J. Bronikowski, R. Zhang, D. J. Rakestraw, and R. N. Zare, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(89)87071-X 156, 7 (1989).
2. A. Viel, C. Leforestier, and W. H. Miller, J. Chem. Phys. 0021-9606 10.1063/1.475776 108, 3489 (1998).
3. J. Troe and V. G. Ushakov, J. Chem. Phys. 0021-9606 10.1063/1.1388201 115, 3621 (2001).
4. S. Farantos, E. C. Leisegang, J. N. Murrell, K. Sorbie, J. J. C. Teixeira-Dias, and A. J. C. Varandas, Mol. Phys. 0026-8976 10.1080/ 00268977700102261 34, 947 (1977).
5. M. R. Pastrana, L. A. M. Quintales, J. Brandão, and A. J. C. Varandas, J. Phys. Chem. 0022-3654 10.1021/j100384a019 94, 8073 (1990).
6. P. R. Bunker, I. P. Hamilton, and P. Jensen, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(92)90547-2 155, 44 (1992).
7. C. E. Dateo, (unpublished), see Ref. 38.
8. B. Kendrick and R. T. Pack, J. Chem. Phys. 0021-9606 10.1063/1.468765 102, 1994 (1995).
9. A. J. C. Varandas, J. M. Bowman, and B. Gazdy, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(94)01470-G 233, 405 (1995).
10. C. Xu, D. Xie, D. H. Zhang, S. Y. Lin, and H. Guo, J. Chem. Phys. 0021-9606 10.1063/1.1944290 122, 244305 (2005).
11. J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Functions (Wiley, Chichester, 1984).
12. J. F. Ogilvie, Can. J. Spectrosc. 19, 171 (1973). 0045-5105
13. S. N. Foner and R. L. Hudson, J. Chem. Phys. 0021-9606 10.1063/1.1732352 36, 2681 (1962).
14. A. J. C. Varandas, Mol. Phys. 0026-8976 10.1080/00268978400103021 53, 1303 (1984).
15. S. P. Walch, C. M. Rohlfing, C. F. Melius, and C. W. Bauschlicher, Jr., J. Chem. Phys. 0021-9606 10.1063/1.454466 88, 6273 (1988).
16. A. J. C. Varandas, J. Chem. Phys. 0021-9606 10.1063/1.456624 90, 4379 (1989).
17. C. F. Melius and R. J. Blint, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(79)87305-4 64, 183 (1979).
18. S. P. Walch and C. M. Rohlfing, J. Chem. Phys. 0021-9606 10.1063/1.457047 91, 2373 (1989).
19. K. G. Lubic, T. Amano, H. Uehara, K. Kawaguchi, and E. Hirota, J. Chem. Phys. 0021-9606 10.1063/1.447508 81, 4826 (1984).
20. H. Uehara, K. Kawaguchi, and E. Hirota, J. Chem. Phys. 0021-9606 10.1063/1.449668 83, 5479 (1985).
21. P. Jensen, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(88)90164-6 128, 478 (1988).
22. P. Jensen, J. Chem. Soc., Faraday Trans. 2 0300-9238 10.1039/f29888401315 84, 1315 (1988).
23. S. P. Walch and R. J. Duchovic, J. Chem. Phys. 0021-9606 10.1063/1.460240 94, 7068 (1991).
24. R. P. Tuckett, P. A. Freedman, and W. J. Jones, Mol. Phys. 0026-8976 10.1080/00268977900100331 37, 379 (1979).
25. C. Yamada, Y. Endo, and E. Hirota, J. Chem. Phys. 0021-9606 10.1063/1.445321 78, 4379 (1983).
26. J. A. Fernley, S. Miller, and J. Tennyson, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(91)90251-5 150, 597 (1991).
27. J. C. Tully, in Semiempirical Methods of Electronic Structure Calculation, edited by, G. Sega, l (Plenum, New York, 1977), p. 173.
28. P. J. Kuntz, in Atom-Molecule Collision Theory, edited by, R. B. Bernstein, (Plenum, New York, 1979), p. 79.
29. S. P. Walch and R. J. Duchovic, J. Chem. Phys. 0021-9606 10.1063/1.462903 96, 4050 (1992).
30. S. P. Walch, (unpublished), see Ref. 8.
31. A. R. W. McKellar, J. Chem. Soc., Faraday Discuss. 71, 63 (1981).
32. S. Y. Lin, H. Guo, P. Honvault, and D. Xie, J. Phys. Chem. B 1089-5647 10.1021/jp0658039 110, 23641 (2006).
33. D. Xie, C. Xu, T.-S. Ho, H. Rabitz, G. Lendvay, S. Lin, and H. Guo, J. Chem. Phys. 0021-9606 10.1063/1.2446994 126, 074315 (2007).
34. S. Y. Lin, H. Guo, P. Honvault, C. Xu, and D. Xie, J. Chem. Phys. 0021-9606 10.1063/1.2812559 128, 014303 (2008).
35. C. Xu, B. Jiang, D. Xie, S. C. Farantos, S. Y. Lin, and H. Guo, J. Phys. Chem. A 1089-5639 10.1021/jp072319c 111, 10353 (2007).
36. L. L. Lodi, O. L. Polyansky and J. Tennyson, Mol. Phys. 106, 1267 (2008).
37. C. M. A. Rio and J. Brandão, Chem. Phys. Lett. 433, 268 (2007). 0009-2614
38. V. J. Barclay, C. E. Dateo, and I. P. Hamilton, J. Chem. Phys. 0021-9606 10.1063/1.468372 101, 6766 (1994).
39. G. Osmann, P. R. Bunker, P. Jensen, R. J. Buenker, J. -P. Gu, and G. Hirsch, J. Mol. Spectrosc. 0022-2852 10.1006/jmsp.1999.7919 197, 262 (1999).
40. P. Jensen, G. Osmann, and P. R. Bunker, in Computational Molecular Spectroscopy, edited by, P. Jensen, and, P. R. Bunker, (Wiley, New York, 2000), Chap., p. 485.
41. R. P. Tuckett, P. A. Freedman, and W. J. Jones, Mol. Phys. 0026-8976 10.1080/00268977900100341 37, 403 (1979).
42. E. H. Fink and D. A. Ramsay, J. Mol. Spectrosc. 0022-2852 10.1006/jmsp.1997.7401 185, 304 (1997).
43. P. Jensen, R. J. Buenker, J. -P. Gu, G. Osmann, and P. Bunker, Can. J. Phys. 0008-4204 10.1139/cjp-79-2-3-641 79, 641 (2001).
44. V. V. Melnikov, T. E. Odaka, P. Jensen, and T. Hirano, J. Chem. Phys. 0021-9606 10.1063/1.2827490 128, 114316 (2008).
45. J. D. DeSain, A. D. Ho, and C. A. Taatjes, J. Mol. Spectrosc. 0022-2852 10.1016/S0022-2852(03)00022-5 219, 163 (2003).
46. J. Tennyson, J. R. Henderson, and N. G. Fulton, Comput. Phys. Commun. 0010-4655 10.1016/0010-4655(94)00139-S 86, 175 (1995).
47. V. J. Barclay, C. E. Dateo, I. P. Hamilton, B. Kendrick, R. T. Pack, and D. W. Schwenke, J. Chem. Phys. 0021-9606 10.1063/1.470039 103, 3864 (1995).
48. X. T. Wu and E. F. Hayes, J. Chem. Phys. 0021-9606 10.1063/1.474630 107, 2705 (1997).
49. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 0021-9606 10.1063/1.467551 101, 3671 (1994).
50. V. A. Mandelshtam, T. P. Grozdanov, and H. S. Taylor, J. Chem. Phys. 0021-9606 10.1063/1.469910 103, 10074 (1995).
51. J. Dai and J. Z. H. Zhang, J. Chem. Phys. 0021-9606 10.1063/1.471022 104, 3664 (1996).
52. R. Chen and H. Guo, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(97) 00907-X 277, 191 (1997).
53. J. M. Bowman and B. Gazdy, J. Chem. Phys. 0021-9606 10.1063/1.460305 94, 816 (1991).
54. B. Gazdy and J. M. Bowman, J. Chem. Phys. 0021-9606 10.1063/1.461551 95, 6309 (1991).
55. J. H. Schryber, O. L. Polyansky, P. Jensen, and J. Tennyson, J. Mol. Spectrosc. 0022-2852 10.1006/jmsp.1997.7407 185, 234 (1997).
56. A. Schmelzer and J. N. Murrell, Int. J. Quantum Chem. XXVIII, 287 (1985). 0031-899X
57. R. P. Feynman, Phys. Rev. 0096-8250 10.1103/PhysRev.56.340 56, 340 (1939).
58. D. W. Marquardt, J. Soc. Ind. Appl. Math. 0368-4245 10.1137/0111030 11, 431 (1963).
59. A. Charo and F. C. de Lucia, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(82)90018-2 94, 426 (1982).
60. K. Nagai, Y. Endo, and E. Hirota, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(81)90044-8 89, 520 (1981).
61. J. Tennyson, Computational Molecular Spectroscopy (Wiley, New York, 2000), Chap., p. 316.
62. K. V. Chance, K. Park, K. M. Evenson, L. R. Zink, F. Stroh, E. H. Fink, and D. A. Ramsay, J. Mol. Spectrosc. 0022-2852 10.1006/jmsp.1997.7282 183, 418 (1997).