Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting

Journal of Chemical Physics

Volumn 131, Issue 1, 2009, Pages

  Le, Hung M ^a   Huynh, Sau ^b   Raff, Lionel M ^a  

^a OKLAHOMA STATE UNIVERSITY   (United States)

^b Ho Chi Minh City University of Technology   (Viet Nam)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BASIS SETS; BOND DISSOCIATION; COMPUTATION TIME; COMPUTATIONAL TIME; CONFIGURATION SAMPLING; CONFIGURATION SPACE; ELECTRONIC STRUCTURE CALCULATIONS; FIRST-ORDER; INTERNAL ENERGIES; LARGE DATABASE; MOLECULAR DISSOCIATION; MOLECULAR DYNAMICS TRAJECTORIES; MP2 CALCULATIONS; PICOSECOND; POTENTIAL SURFACES; RATE COEFFICIENTS; ROOT-MEAN-SQUARED; SAMPLING TECHNIQUE; SELECTION CRITERIA; UNIFORM DISTRIBUTION; ZERO-POINT ENERGIES;

DATABASE SYSTEMS; DISSOCIATION; ELECTRONIC STRUCTURE; ERRORS; HYDROGEN; HYDROGEN PEROXIDE; MOLECULAR DYNAMICS; NEURAL NETWORKS; POTENTIAL ENERGY; STATISTICAL TESTS; TRAJECTORIES; WAVE FUNCTIONS;

SUPPORT VECTOR MACHINES;

EID: 67650383862     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3159748     Document Type: Article

References (46)

1. S. Y. Lin and H. Guo, J. Chem. Phys. 0021-9606 119, 5867 (2003). 10.1063/1.1602065
2. R. Chen, G. Ma, and H. Guo, J. Chem. Phys. 0021-9606 114, 4763 (2001). 10.1063/1.1348274
3. B. Kuhn, T. R. Rizzo, D. Luckhaus, M. Quack, and M. A. Suhm, J. Chem. Phys. 0021-9606 111, 2565 (1999). 10.1063/1.479534
4. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
5. A. D. Becke, J. Chem. Phys. 0021-9606 98, 5648 (1993). 10.1063/1.464913
6. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
7. K. Andersson, P. A. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 0022-3654 94, 5483 (1990). 10.1021/j100377a012
8. K. Andersson, P. A. Malmqvist, and B. O. Roos, J. Chem. Phys. 0021-9606 96, 1218 (1992). 10.1063/1.462209
9. B. Kuhn and T. R. Rizzo, J. Chem. Phys. 0021-9606 112, 7461 (2000). 10.1063/1.481380
10. Y. Guo, A. Kawano, D. L. Thompson, A. F. Wagner, and M. Minkoff, J. Chem. Phys. 0021-9606 121, 5091 (2004). 10.1063/1.1777572
11. G. G. Maisuradze, A. Kawano, D. L. Thompson, A. F. Wagner, and M. Minkoff, J. Chem. Phys. 0021-9606 121, 10329 (2004). 10.1063/1.1810477
12. R. Dawes, D. L. Thompson, Y. Guo, A. F. Wagner, and M. Minkoff, J. Chem. Phys. 0021-9606 126, 184108 (2007). 10.1063/1.2730798
13. Y. Guo, I. Tokmakov, D. L. Thompson, A. F. Wagner, and M. Minkoff, J. Chem. Phys. 0021-9606 127, 214106 (2007). 10.1063/1.2805084
14. R. Dawes, D. L. Thompson, A. F. Wagner, and M. Minkoff, J. Chem. Phys. 0021-9606 128, 084107 (2008). 10.1063/1.2831790
15. B. G. Sumpter and D. L. Thompson, J. Chem. Phys. 0021-9606 82, 4557 (1985). 10.1063/1.448712
16. M. T. Hagan, H. B. Demuth, and M. Beale, Neural Network Design (PWS, Boston, MA, 1996).
17. T. B. Blank, S. D. Brown, A. W. Calhoun, and D. J. Doren, J. Chem. Phys. 0021-9606 103, 4129 (1995). 10.1063/1.469597
18. D. I. Doughan, L. M. Raff, M. G. Rockley, M. Hagan, P. M. Agrawal, and R. Komanduri, J. Chem. Phys. 0021-9606 124, 054321 (2006). 10.1063/1.2162170
19. M. Malshe, L. M. Raff, M. G. Rockley, P. M. Agrawal, and R. Komanduri, J. Chem. Phys. 0021-9606 127, 134105 (2007). 10.1063/1.2768948
20. M. Malshe, R. Nurulkar, L. M. Raff, M. Hagan, S. Bukkapatnam, P. M. Agrawal, and R. Komanduri, J. Chem. Phys. 130, 184102 (2009). 10.1063/1.3124802
21. S. Manzhos and T. J. Carrington, Jr., J. Chem. Phys. 0021-9606 125, 084109 (2006) 10.1063/1.2336223; S. Manzhos and T. J. Carrington, Jr., J. Chem. Phys. 0021-9606 125, 194105 (2006) 10.1063/1.2387950; S. Manzhos and T. J. Carrington, Jr., J. Chem. Phys. 0021-9606 127, 014103 (2007) 10.1063/1.2746846; S. Manzhos and T. J. Carrington, Jr., J. Chem. Phys. 0021-9606 129, 224104 (2008). 10.1063/1.3021471
22. H. M. Le and L. M. Raff, J. Chem. Phys. 0021-9606 128, 194310 (2008). 10.1063/1.2918503
23. P. M. Agrawal, M. Malshe, R. Narulkar, L. M. Raff, M. Hagan, S. Bukkapatnum, and R. Komanduri, J. Phys. Chem. A 1089-5639 113, 869 (2009). 10.1021/jp8085232
24. P. M. Agrawal, L. M. Raff, M. T. Hagan, and R. Komanduri, J. Chem. Phys. 0021-9606 124, 134306 (2006). 10.1063/1.2185638
25. J. Ludwig and D. Vlachos, J. Chem. Phys. 0021-9606 127, 154716 (2007). 10.1063/1.2794338
26. P. M. Agrawal, A. N. A. Samadh, L. M. Raff, M. T. Hagan, S. T. Bukkapatnam, and R. Komanduri, J. Chem. Phys. 0021-9606 123, 224711 (2005). 10.1063/1.2131069
27. T. B. Blank and S. D. Brown, Anal. Chim. Acta 0003-2670 277, 273 (1993) 10.1016/0003-2670(93)80440-V; T. B. Blank, S. D. Brown, A. W. Calhoun, and D. J. J. Doren, Chem. Phys. 0301-0104 103, 4129 (1995).
28. F. V. Prudente, P. H. Acioli, and J. J. S. Neto, J. Chem. Phys. 0021-9606 109, 8801 (1998). 10.1063/1.477550
29. A. Pukrittayakamee, M. Malshe, M. Hagan, L. M. Raff, R. Narulkar, S. Bukkapatnum, and R. Komanduri, J. Chem. Phys. 0021-9606 130, 134101 (2009). 10.1063/1.3095491
30. M. Head-Gordon, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. 0009-2614 153, 503 (1988). 10.1016/0009-2614(88)85250-3
31. M. J. Frisch, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett. 0009-2614 166, 275 (1990). 10.1016/0009-2614(90)80029-D
32. M. J. Frisch, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett. 0009-2614 166, 281 (1990). 10.1016/0009-2614(90)80030-H
33. M. Head-Gordon and T. Head-Gordon, Chem. Phys. Lett. 0009-2614 220, 122 (1994). 10.1016/0009-2614(94)00116-2
34. S. Saebo and J. Almlof, Chem. Phys. Lett. 0009-2614 154, 83 (1989). 10.1016/0009-2614(89)87442-1
35. M. J. Frisch, G. W. Trucks, and H. B. Schlegel, GAUSSIAN 98, Revision A.1, Gaussian, Inc., Pittsburgh, PA, 2001.
36. K. M. Hornik, M. Stinchcombe, and H. White, Neural Networks 0893-6080 2, 359 (1989). 10.1016/0893-6080(89)90020-8
37. S. Lawrence and C. L. Giles, Int. J. Neural Networks 0954-9889 1, 1114 (2000).
38. C. Cortes and V. Vapnik, Mach. Learn. 0885-6125 20, 273 (1995).
39. H. Drucker, C. J. C. Burges, L. Kaufman, A. Smola, and V. Vapnik, Adv. Neural Inf. Process. Syst. 1049-5258 9, 155 (1996).
40. A. Pukrittayakamee, M. Hagan, L. M. Raff, S. Bukkapatnam, and R. Komanduri, Proceedings of the Intelligent Engineering Systems Through Artificial Neural Networks (ANNIE2007), 2007 (unpublished), Vol. 17.
41. M. A. Collins and D. H. Zhang, J. Chem. Phys. 0021-9606 111, 9924 (1999). 10.1063/1.480344
42. L. M. Raff, M. Malshe, M. Hagan, D. I. Doughan, M. G. Rockley, and R. Komanduri, J. Chem. Phys. 0021-9606 122, 084104 (2005). 10.1063/1.1850458
43. C. Möller and M. S. Plesset, Phys. Rev. 46, 618 (1934). 10.1103/PhysRev.46.618
44. L. M. Raff, J. Chem. Phys. 0021-9606 89, 5680 (1988) 10.1063/1.455575; L. M. Raff, J. Chem. Phys. 0021-9606 90, 6313 (1989). 10.1063/1.456347
45. L. M. Raff and D. L. Thompson, in Theory of Chemical Reaction Dynamics, edited by, M. Baer, (CRC, Boca Raton, FL, 1985), Vol. III, p. 1.
46. L. B. Harding, J. Phys. Chem. 0022-3654 95, 8653 (1991). 10.1021/j100175a044