The fitting of potential energy surfaces using neural networks: Application to the study of vibrational levels of H3+

Journal of Chemical Physics

Volumn 109, Issue 20, 1998, Pages 8801-8808

  Prudente, Frederico V ^a   Acioli, Paulo H ^a   Neto, J J Soares ^a  

^a UNIVERSITY OF BRASILIA   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000735558     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477550     Document Type: Article

References (36)

1. T. Oka, Phys. Rev. Lett. 45, 531 (1980).
2. G. D. Carney and R. N. Porter, J. Chem. Phys. 60, 4251 (1974).
3. W. Meyer, P. Botschwina, and P. Burton, J. Chem. Phys. 84, 891 (1986).
4. W. Cencek, J. Rychlewsk, R. Jaquet, and W. Kutzelnigg, J. Chem. Phys. 108, 2831 (1998);
5. R. Jaquet, W. Cencek, W. Kutzelnigg, and J. Rychlewski, J. Chem. Phys. 108, 2837 (1998).
6. C. E. Dykstra and W. C. Swope, J. Chem. Phys. 70, 1 (1979).
7. G. D. Carney, S. M. Adler-Golden, and D. C. Lesseski, J. Chem. Phys. 84, 3921 (1986).
8. E. Garcia and A. Laganà, Mol. Phys. 56, 621 (1985);
9. 629 (1985).
10. G. Simons, R. G. Parr, and J. M. Finlan, J. Chem. Phys. 59, 3229 (1973).
11. D. E. Makarov and H. Metiu, J. Chem. Phys. 108, 590 (1998).
12. G. S. Kedziora and I. Shavitt, J. Chem. Phys. 106, 8733 (1997).
13. K. C. Thompson, M. J. T. Jordan, and M. A. Collins, J. Chem. Phys. 108, 564 (1998).
14. D. F. R. Brown, M. N. Gibbs, and D. C. Clary, J. Chem. Phys. 105, 7597 (1996).
15. F. V. Prudente and J. J. Soares Neto, Chem. Phys. Lett. 287, 585 (1998).
16. J. Zupan and J. Gasteiger, Neural Network for Chemists (VHC, Weinheim, 1993).
17. B. G. Sumpter, C. Getino, and D. W. Noid, Annu. Rev. Phys. Chem. 45, 439 (1994).
18. J. A. Darsey, D. W. Noid, and B. R. Upadhyaya, Chem. Phys. Lett. 177, 189 (1991).
19. I. E. Lagaris, A. Likas, and D. I. Fotiadis, Comput. Phys. Commun. 104, 1 (1997).
20. A. P. Braga, J. P. Braga, and J. C. Belchior, J. Chem. Phys. 107, 9954 (1997).
21. G. M. Silva, P. H. Acioli, and A. C. Pedroza, J. Comput. Chem. 18, 1407 (1997).
22. R. P. Brent, IEEE Trans. Neural Netw. 2, 346 (1991).
23. M. F. Moller, Neural Networks 6, 525 (1993).
24. T. B. Blank and S. D. Brown, J. Chemometrics 8, 391 (1994);
25. T. B. Blank, S. D. Brown, A. W. Calhoun, and D. J. Doren, J. Chem. Phys. 103, 4129 (1995).
26. D. J. C. Mackay, Neural Comput. 4, 415 (1992);
27. 4, 448 (1992).
28. D. J. C. MacKay, Netw.: Comp. Neural Systems 6, 469 (1995).
29. D. M. Ceperley and B. Bernu, J. Chem. Phys. 89, 6316 (1988);
30. B. Bernu, D. M. Ceperley, and W. A. Lester, Jr., 93, 552 (1990).
31. P. H. Acioli and J. J. Soares Neto, J. Mol. Struct.: THEOCHEM (accepted for publication).
32. E. D. Sontag, Neural Comput. 1, 470 (1989).
33. C. M. Bishop and C. M. Roach, Rev. Sci. Instrum. 63, 4450 (1982).
34. P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester, Jr., J. Chem. Phys. 77, 5593 (1982).
35. D. Frye, A. Preiskorn, G. C. Lie, and E. Clementi, J. Chem. Phys. 92, 4948 (1990).
36. Experimental values taken from references contained in Ref. 4.