Chemistry: Theoretical study of geometric phase effects in the hydrogen-exchange reaction

Science

Volumn 309, Issue 5738, 2005, Pages 1227-1230

  Juanes Marcos, Juan Carlos ^a   Althorpe, Stuart C ^a   Wrede, Eckart ^b  

^a UNIVERSITY OF NOTTINGHAM   (United Kingdom)

^b DURHAM UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ION EXCHANGE; MOLECULAR STRUCTURE; QUANTUM THEORY; SCATTERING;

HYDROGEN-EXCHNGE REACTION; QUANTUM SIMULATION; SOLVENT CAGE GEOMETRY; TRANSITION STATE;

HYDROGEN;

CHEMISTRY;

ARTICLE; GEOMETRY; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM MECHANICS; REACTION ANALYSIS; SIMULATION; SURFACE PROPERTY; THEORETICAL STUDY;

EID: 23844507463     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.1114890     Document Type: Article

References (35)

1. W. Domcke, D. R. Yarkony, H. Köppel, Eds., Conical Intersections: Electronic Structure, Dynamics and Spectroscopy (World Scientific, River Edge, NJ, 2003).
2. G. Herzberg, H. C. Longuet-Higgins, Discuss. Faraday Soc. 35, 77 (1963).
3. H. C. Longuet-Higgins, Proc. R. Soc. London Ser. A 344, 147 (1975).
4. C. A. Mead, D. G. Truhlar, J. Chem. Phys. 70, 2284 (1979).
5. C. A. Mead, Rev. Mod. Phys. 64, 51 (1992).
6. M. S. Child, Adv. Chem. Phys. 124, 1 (2002).
7. M. V. Berry, Proc. R. Soc. London Ser. A 392, 45 (1984).
8. B. E. Applegate, T. A. Barckholtz, T. A. Miller, Chem. Soc. Rev. 32, 38 (2003).
9. B. Lepetit, A. Kuppermann, Chem. Phys. Lett. 166, 581 (1990).
10. A. Kuppermann, Y.-S. M. Wu, Chem. Phys. Lett. 349, 537 (2001).
11. B. K. Kendrick, J. Chem. Phys. 112, 5679 (2000).
12. B. K. Kendrick, J. Phys. Chem. A 107, 6739 (2003).
13. A. J. C. Varandas, L. P. Viegas, Chem. Phys. Lett. 367, 625 (2003).
14. S. Mahapatra, H. Köppel, L. S. Cederbaum. J. Phys. Chem. A 105, 2321 (2001).
15. F. Fernández-Alonso, R. N. Zare, Annu. Rev. Phys. Chem. 53, 67 (2002).
16. A. Kuppermann, in Dynamics of Molecules and Chemical Reactions, R. E. Wyatt, J. Z. H. Zhang, Eds. (Marcel Dekker, New York. 1996), pp. 411-472.
17. C. A. Mead, J. Chem. Phys. 72, 3839 (1980).
18. E. Wrede et al., J. Chem. Phys. 110, 9971 (1999).
19. E. Wrede, L. Schnieder, J. Chem. Phys. 107, 786 (1997).
20. S. C. Althorpe et al., Nature 416, 67 (2002).
21. S. A. Harich et al., Nature 419, 281 (2002).
22. J. C. Juanes-Marcos, S. C. Althorpe, J. Chem. Phys. 122, 204324 (2005).
23. J. Stillwell, Classical Topology and Combinatorial Group Theory (Springer, New York, 1993).
24. R. P. Feynman, A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965).
25. L. S. Schulman, Techniques and Applications of Path Integration (Wiley, New York, 1981).
26. G. Morandi, E. Menossi, Eur. J. Phys. 5, 49 (1984).
27. A. I. Boothroyd, W. J. Keogh, P. G. Martin, M. R. Peterson, J. Chem. Phys. 104, 7139 (1996).
28. A. Kuppermann, Chem. Phys. Lett. 32, 374 (1975).
29. From here onward, we are treating the H nuclei as three distinguishable particles. This model gives the physically correct results for (j = even) → (j′ = odd) transitions and vice versa. If necessary, the wave function could be symmetrized, which would give the correct even-even and odd-odd results by producing interference between the reactive and inelastic scattering amplitudes. The GP would change the sign of this interference for the direct paths [consistent with an earlier prediction by Mead (17)], and leave it unchanged for the looping paths.
30. J. C. Juanes-Marcos, S. C. Althorpe, Chem. Phys. Lett. 381, 743 (2003).
31. M. S. Child, Molecular Collision Theory (Dover, New York, 1996).
32. A. J. Dobbyn, P. McCabe, J. N. L. Connor, J. F. Castillo, Phys. Chem. Chem. Phys. 1, 1115 (1999).
33. B. Kendrick, R. T. Pack, J. Chem. Phys. 106, 3519 (1997).
34. O. Friedrich, A. Alijah, Z. Xu, A. J. C. Varandas, Phys. Rev. Lett. 86, 1183 (2001).
35. We thank D. Manolopoulos for reading through the manuscript. S.C.A. acknowledges the award of a Royal Society University Research Fellowship. J.C.J.-M. was funded by grant no. GR/S13972 from the UK Engineering and Physical Sciences Research Council.