An ab initio based global potential energy surface describing CH 5 + → CH 3 + + H 5

Journal of Physical Chemistry A

Volumn 110, Issue 4, 2006, Pages 1569-1574

  Jin, Zhong ^a   Braams, Bastiaan J ^a   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC ENERGIES; NORMAL-MODE ANALYSIS; POTENTIAL ENERGY SURFACE (PES);

DISSOCIATION; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; POTENTIAL ENERGY; STATISTICAL METHODS; SURFACE CHEMISTRY;

HYDROGEN BONDS;

EID: 32544452245     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp053848o     Document Type: Article

References (36)

1. Asvany, O.; Schlemmer, S.; Gerlich, D. Astrophys. J. 2004, 617, 685.
2. Roberts, H.; Herbst, E.; Millar, T. J. Astrophys. J. 2003, 591, L41.
3. Roberts, H.; Herbst, E.; Millar, T. J. Mon. Not. R. Astron. Soc. 2002, 336, 283.
4. Schleyer, P. v. R.; Carneiro, J. W. D. J. Comput. Chem. 1992, 13, 997.
5. Schreiner, P. R.; Kim, S. J.; Schaefer, H. F.; Schleyer, P. V. J. Chem. Phys. 1993, 99, 3716.
6. Marx, D.; Parrinello, M. Science 1999, 284, 59.
7. Marx, D.; Savin, A. Angew. Chem., Int. Ed. Engl. 1997, 36, 2077.
8. Marx, D.; Parrinello, M. Z. Phys. D: At. Mol. Clusters 1997, 41, 253.
9. Marx, D.; Parrinello, M. Nature (London) 1995, 375, 216.
10. Schreiner, P. R. Angew. Chem., Int. Ed. 2000, 39, 3239.
11. Müller, H.; Kutzelnigg, W.; Noga, J.; Klopper, W. J. Chem. Phys. 1997, 106, 1863.
12. Brown, A.; McCoy, A. B.; Braams, B. J.; Jin, Z.; Bowman, J. M. J. Chem. Phys. 2004, 121, 4105.
13. McCoy, A. B.; Braams, B. J.; Brown, A.; Huang, X. C.; Jin, Z.; Bowman, J. M. J. Phys. Chem. A 2004, 108, 4991.
14. Brown, A.; Braams, B. J.; Christoffel, K.; Jin, Z.; Bowman, J. M. J. Chem. Phys. 2003, 119, 8790.
15. Thompson, K. C.; Grillenden, D. L.; Jordan, M. J. T. J. Am. Chem. Soc. 2005, 127, 4954.
16. Kaledin, A. L.; Kunikeev, S. D.; Taylor, H. S. J. Phys. Chem. A 2004, 108, 4995.
17. Tal'roze, V. L.; Lyubimova, A. K. Dokl. Bulg. Akad. Nauk. SSSR 1952, 86, 909.
18. Hiraoka, K.; Kebarle, P. J. Am. Chem. Soc. 1975, 97, 4179.
19. Hiraoka, K.; Mori, T. Chem. Phys. Lett. 1989, 161, 111.
20. White, E. T.; Tang, J.; Oka, T. Science 1999, 284, 135.
21. Asvany, O.; Kumar, P.; Redlich, B.; Hegemann, I.; Schlemmer, S.; Marx, D. Scienexpress 2005.
22. MOLPRO, a package of ab initio programs designed by Werner, H.-J.; Knowles, P. J., version 2002.6, with contributions from Amos, R. D.; Berhardsson, A.; Berning, A.; Schütz, M.; Lindh, R.; Celani, P.; Korona, T.; Rauhut, G.; Manby, F. R.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. (Birmingham, U.K., 2002).
23. Huang, X. C.; Braams, B. J.; Carter, S.; Bowman, J. M. J. Am. Chem. Soc. 2004, 126, 5042.
24. Anderson, E.; Bai, Z.; Bischof, C.; et al. LAPACK Users' Guide, 3rd ed.; SIAM: Philadelphia, PA, 1999.
25. Bowman, J. M.; Gazdy, B.; Schafer, P.; Heaven, M. C. J. Phys. Chem. 1990, 94, 2226.
26. Prosmiti, R.; Buchachenko, A. A.; Villarreal, P.; Delgado-Barrio, G. Theor. Chem. Acc. 2001, 106, 426.
27. Ishiguro, E.; Arai, T.; Mizushima, M.; Kotani, M. Proc. Phys. Soc. 1952, 65A, 178.
28. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical recipes in FORTRAN: the art of scientific computing, 2nd ed.; Cambridge University Press: New York, 1992; Vol. 1.
29. Kolos, W.; Wolniewicz, L. J. Chem. Phys. 1967, 46, 1426.
30. Wolniewicz, L.; Simbotin, I.; Dalgarno, A. Astrophys. J. Suppl. Ser. 1998, 115, 293.
31. Anderson, J. B. J. Chem. Phys. 1976, 65, 4121.
32. Anderson, J. B. J. Chem. Phys. 1975, 63, 1499.
33. McCoy, A. B. Chem. Phys. Lett. 2000, 321, 71.
34. Xie, Z.; Braams, B. J.; Bowman, J. M. J. Chem. Phys. 2005, 122, 224307.
35. Maluendes, S. A.; McLean, A. D.; Herbst, E. Astrophys. J. 1992, 397, 477.
36. Smith, D.; Adams, N. G.; Alge, E. Astrophys. J. 1982, 263, 123.