Dynamics calculations for the LiH+H⇆Li+H2 reactions using interpolations of accurate ab initio potential energy surfaces

Journal of Chemical Physics

Volumn 119, Issue 9, 2003, Pages 4689-4693

  Kim, Kyoung Hoon ^a   Lee, Yoon Sup ^b   Ishida, Toshimasa ^c,e   Jeung, Gwang Hi ^d  

^a LG Chemical Ltd   (South Korea)

^b Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

^c SHIZUOKA UNIVERSITY   (Japan)

^d AIX MARSEILLE UNIVERSITY   (France)

^e INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; HYDROGEN; INTERFACIAL ENERGY; INTERPOLATION; LITHIUM COMPOUNDS; MOLECULAR VIBRATIONS; POTENTIAL ENERGY;

DYNAMIC CALCULATIONS; INITIAL COLLISION ENERGY; INTERPOLANT MOVING LEAST SQUARES; POTENTIAL ENERGY SURFACES; SELF CONSISTENT FIELD CALCULATIONS; VIBRATIONAL EXCITATION; VIBRATIONAL STATE;

MOLECULAR DYNAMICS;

EID: 0141453097     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1596391     Document Type: Article

References (22)

1. D.A. Gibson, I.V. Ionova, and E.A. Carter, Chem. Phys. Lett. 240, 261 (1995).
2. T.J. Martínez, Chem. Phys. Lett. 272, 139 (1997).
3. J. Ischtwan and M.A. Collins, J. Chem. Phys. 100, 8080 (1994).
4. D. Shepard, Proc. ACM Nat. Conf. 517 (1968)
5. P. Lancaster and K. Šalkauskas, Curve and Surface Fitting, An Introduction (Academic, London, 1986), Chap. 10.
6. T. Ishida and G.C. Schatz, J. Chem. Phys. 107, 3558 (1997)
7. T. Ishida and G.C. Schatz, Chem. Phys. Lett. 298, 285 (1998)
8. T. Ishida and G.C. Schatz, Chem. Phys. Lett. 314, 369 (1999).
9. V.K. Dubrovich, Astron. Astrophys. Trans. 5, 57 (1994).
10. R. Maoli, F. Melchiorri, and D. Tosti, Astrophys. J. 425, 372 (1994).
11. S. Lepp and J.M. Shull, Astrophys. J. 296, 301 (1995).
12. H.S. Lee, Y.S. Lee, and G.-H. Jeung, J. Phys. Chem. A 103, 11080 (1999).
13. J.-J. Chen, Y.-M. Hung, D.-K. Liu, H.-S. Fung, and K.-C. Lin, J. Chem. Phys. 114, 9395 (2001).
14. T. Robinson and S. Bililign (private communication).
15. N.J. Clarke, M. Sironi, M. Raimondi, S. Kumar, F.A. Gianturco, E. Buonomo, and D.L. Cooper, Chem. Phys. 233, 9 (1998).
16. L.J. Dunne, J.N. Murrel, and P. Jemmer, Chem. Phys. Lett. 336, 1 (2001).
17. MOLCAS, Version 4, K. Andersson, M. R. A. Blomberg, M. P. Fülscher et al. (Lund University, Sweden, 1997).
18. MOLPRO, Version 2000, H.-J. Werner and P.J. Knowles with contributions from R. D. Amos, A. Bernhardsson, A. Berning et al., University of Birmingham, Birmingham, 2000.
19. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure (Van Nostrand Reinhold, New York, 1979), Vol. 4.
20. E. E. Eyler and N. Melikechi, Phys. Rev. A 48, R18 (1993).
21. W.C. Stwalley and W.T. Zemke, J. Phys. Chem. Ref. Data 22, 87 (1993).
22. C.E. Moore, Atomic Energy Levels, National Bureau Standards (U.S.), Circ. No. 467 (U.S. GPO, Washington, D.C., 1971), Vol. 1.