Full six-dimensional nonadiabatic quantum dynamics calculation for the energy pooling reaction O2 (a1Δ) + O2 (a1Δ) → O2 (b1∑) + O2 (X3∑)

Journal of Chemical Physics

Volumn 128, Issue 9, 2008, Pages

  Zhang, Pei Yu ^a   Lu, Rui Feng ^a   Zhang, Ai Jie ^a   Chu, Tian Shu ^a   Han, Ke Li ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS; MOLECULAR ORBITALS; OXYGEN; POTENTIAL ENERGY SURFACES; SPIN DYNAMICS; WAVE PACKETS;

ENERGY POOLING REACTION; QUANTUM DYNAMICS CALCULATION; SPIN ORBIT COUPLING;

EXCITED STATES;

EID: 40549136033     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2884352     Document Type: Article

References (29)

1. T. S. Chu, Y. Zhang, and K. L. Han, Int. Rev. Phys. Chem. IRPCDL 0144-235X 10.1080/01442350600677929 25, 201 (2006), and references therein.
2. S. K. Gray, G. G. Balint-Kurti, G. C. Schatz, J. J. Lin, X. H. Liu, S. Harich, and X. M. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1313785 113, 7330 (2000).
3. M. H. Alexander, G. Capecchi, and H. J. Werner, Science SCIEAS 0036-8075 10.1126/science.1070472 296, 715 (2002).
4. A. J. Dobbyn, J. N. L. Connor, N. A. Besley, P. J. Knowles, and G. C. Schatz, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/a808183b 1, 957 (1999).
5. R. F. Lu, T. S. Chu, Y. Zhang, K. L. Han, A. J. C. Varandas, and J. Z. H. Zhang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2202826 125, 133108 (2006).
6. M. H. Alexander, D. E. Manolopoulos, and H. J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1326850 113, 11084 (2000).
7. A. Kuppermann and R. Abrol, Adv. Chem. Phys. ADCPAA 0065-2385 124, 283 (2002).
8. R. G. Derwent and B. A. Thrush, Trans. Faraday Soc. TFSOA4 0014-7672 10.1039/tf9716702036 67, 2036 (1971).
9. R. F. Heidner III, C. E. Gardner, T. M. El-Sayed, G. I. Segal, and J. V. V. Kasper, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.440925 74, 5618 (1981).
10. H. V. Lilenfeld, P. A. G. Carr, and F. E. Hovis, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.447624 81, 5730 (1984).
11. P. M. Borrell, P. Borrell, K. R. Grant, and M. D. Pedley, J. Chem. Phys. JCPSA6 0021-9606 10.1021/j100394a023 86, 700 (1982).
12. V. Aquilanti, D. Ascenzi, M. Bartolomei, D. Cappelletti, S. Cavalli, M. D. Vitores, and F. Pirani, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja9917215 121, 10794 (1999).
13. V. Aquilanti, D. Ascenzi, M. Bartolomei, D. Cappelletti, S. Cavalli, M. D. Vitores, and F. Pirani, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.69 82, 69 (1999).
14. P. E. S. Wormer and A. van der Avoird, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.447867 81, 1929 (1984).
15. B. Bussery and P. E. S. Wormer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.465367 99, 1230 (1993).
16. A. J. C. Varandas and W. Wang, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(96)00344-8 215, 167 (1997).
17. V. Aquilanti, E. Carmona-Novillo, and F. Pirani, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b203772f 4, 4970 (2002).
18. F. Dayou, M. I. Hernandez, J. Campos-Martinez, and R. Hernandez-Lamoneda, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2000253 123, 074311 (2005).
19. F. Dayou, M. I. Hernandez, J. Campos-Martinez, and R. Hernandez-Lamoneda, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2734966 126, 194309 (2007).
20. B. Bussery-Honvault and V. Veyret, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475720 108, 3243 (1998).
21. J. Liu and K. Morokuma, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2126978 123, 204319 (2005).
22. H. Vach, T. N. V. Nguyen, Q. K. Timerghazin, and G. H. Peslherbe, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.143402 97, 143402 (2006).
23. R. F. Lu, P. Y. Zhang, T. S. Chu, T. X. Xie, and K. L. Han, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2713399 126, 124304 (2007).
24. A. Berning, M. Schweizer, H. J. Werner, P. J. Knowles, and P. Palmieri, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970050177710 98, 1823 (2000).
25. H. J. Werner, P. J. Knowles, R. D. Amos, A. Bernhardsson, A. Berning, P. Celani, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, and F. Eckert, University of Stuttgart, Germany/University of Birmingham, UK, 2002.
26. A. Aguado, C. Tablero, and M. Paniagua, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(00)00181-8 134, 97 (2001).
27. C. Tablero, A. Aguado, and M. Paniagua, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(01)00289-2 140, 412 (2001).
28. T. X. Xie, Y. Zhang, M. Y. Zhao, and K. L. Han, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b300763d 5, 2034 (2003).
29. J. Z. H. Zhang, Theory and Application of Quantum Molecular Dynamics (World Scientific, Singapore, 1999); D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.467808 101, 1146 (1994); J. Z. H. Zhang, J. Q. Dai, and W. Zhu, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp9620734 101, 2746 (1997).