An ab initio potential surface describing abstraction and exchange for H+ CH4

Journal of Chemical Physics

Volumn 124, Issue 2, 2006, Pages

  Zhang, Xiubin ^a   Braams, Bastiaan J ^a   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO POTENTIAL SURFACE; COLLISION ENERGIES; QUASICLASSICAL TRAJECTORY CALCULATIONS; SPIN-RESTRICTED COUPLED-CLUSTER METHOD;

HYDROGEN; MATHEMATICAL TECHNIQUES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; TRAJECTORIES;

METHANE;

EID: 30744449956     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2162532     Document Type: Article

References (12)

1. T. Wu, H-J. Werner, and U. Manthe, Science 306, 2227 (2004), and references therein to earlier potentials.
2. J. P. Camden, H. A. Bechtel, and R. N. Zare, Angew. Chem. 115, 5385 (2003), and references to earlier experiments.
3. G. J. Germann, Y-D. Huh, and J. J. Valentini, J. Chem. Phys. 96, 1957 (1992).
4. J. P. Camden, H. A. Bechtel, D. J. Ankeny Brown, M. R. Martin, R. N. Zare, W. Hu, G. Lendvay, D. Troya, G. C. Schatz, J. Am. Chem. Soc. 127, 11898 (2005).
5. J. P. Camden, W. Hu, H. A. Bechtel, D. J. Ankeny Brown, M. R. Martin, R. N. Zare, G. Lendvay, D. Troya, and G. C. Schatz, J. Phys. Chem. A (in press).
6. W. Hu, G. Lendvay, D. Troya, G. C. Schatz, J. P. Camden, H. A. Bechtel, D. J. A. Brown, M. R. Martin, and R. N. Zare, J. Phys. Chem. A (in press).
7. H.-J. Werner, P. J. Knowles, M. Schütz, MOLPRO, 2002.6, a package of ab initio programs
8. X. Huang, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 122, 044308 (2005).
9. Z. Xie, B. J. Braams, and J. M. Bowman J. Chem. Phys. 122, 224307 (2005).
10. W. H. Hase, Encyclopedia of Computational Chemistry, edited by, N. L. Allinger, (Wiley, New York, 1998), pp. 399-407.
11. J. Huang J. J. Valentini, and J. T. Muckerman, J. Chem. Phys. 102, 5695 (1995).
12. A. Chattopadhyay, S. Tasaki, R. Bersohn, and M. Kawasaki, J. Chem. Phys. 95, 1033 (1991).