Potential-energy surfaces for charge exchange between singly charged ions and a LiF surface

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 68, Issue 3, 2003, Pages

  Wirtz, Ludger ^a   Burgdörfer, Joachim ^a   Dallos, Michal ^b   Müller, Thomas ^b   Lischka, Hans ^b  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; ELECTRON ENERGY LEVELS; IONIZATION; IONS; LITHIUM COMPOUNDS; MATHEMATICAL MODELS; NUMERICAL ANALYSIS; POTENTIAL ENERGY; TOPOLOGY;

LITHIUM FLUORIDE; NEUTRALIZATION; POTENTIAL ENERGY SURFACES;

MOLECULAR DYNAMICS;

EID: 0242526094     PISSN: 10502947     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (64)

1. A. Arnau, F. Aumayr, P.M. Echenique, M. Grether, W. Heiland, J. Limburg, R. Morgenstern, P. Roncin, S. Schippers, R. Schuch, N. Stolterfoht, P. Varga, T.J.M. Zouros, and HP. Winter, Surf. Sci. Rep. 27, 11 (1997), and references therein.
2. B.H. Bransden and M.R.C. McDowell, Charge Exchange and the Theory of Ion-Atom Collisions (Clarendon Press, Oxford, 1992).
3. J.B. Delos, Rev. Mod. Phys. 53, 287 (1981).
4. M. Kimura and N.F. Lane, Adv. At., Mol., Opt. Phys. 26, 79 (1990).
5. S.A. Deutscher, X. Yang, and J. Burgdörfer, Phys. Rev. A 55, 466 (1997)
6. P. Kürpick, U. Thumm, and U. Wille, ibid. 56, 543 (1997)
7. P. Nordlander and J.C. Tully, Phys. Rev. B 42, 5564 (1990).
8. C. Lemell, X.-M. Tong, F. Krausz, and J. Burgd̈orfer, Phys. Rev. Lett. 90, 076403 (2003).
9. A.Y.S. Kung, A.B. Kunz, and J.M. Vail, Phys. Rev. B 26, 3352 (1982).
10. N.W. Winter, R.M. Pitzer, and D.K. Temple, J. Chem. Phys. 86, 3549 (1987).
11. H. Tatewaki and E. Miyoshi, Surf. Sci. 327, 129 (1995)
12. H. Tatewaki, Phys. Rev. B 60, 3777 (1999).
13. M.A. Nygren, L.G.M. Pettersson, Z. Barandiarán, and L. Seijo, J. Chem. Phys. 100, 2010 (1994).
14. P.V. Sushko, A.L. Shluger, and C.R.A. Catlow, Surf. Sci. 450, 153 (2000).
15. R. Souda, K. Yamamoto, W. Hayami, B. Tilley, T. Aizawa, and Y. Ishizawa, Surf. Sci. 324, L349 (1995).
16. E.A. García, P.G. Bolcatto, M.C.G. Passegi, and E.C. Goldberg, Phys. Rev. B 59, 13 370 (1999).
17. R. Brako and D. Newns, Surf. Sci. 108, 253 (1980).
18. P.A. Zeijlmans van Emmichoven, A. Niehaus, P. Stracke, F. Wiegershaus, S. Krischok, V. Kempter, A. Arnau, F.J. García de Abajo, and M. Peñalba, Phys. Rev. B 59, 10 950 (1999).
19. A.G. Borisov, V. Sidis, and H. Winter, Phys. Rev. Lett. 77, 1893 (1996)
20. A.G. Borisov and V. Sidis, Phys. Rev. B 56, 10 628 (1997)
21. S.A. Deutscher, A.G. Borisov, and V. Sidis, Phys. Rev. A 59, 4446 (1999).
22. R. Shepard, The Multiconfiguration Self-consistent Field Method, Advances in Chemical Physics, Ab Initio Methods in Quantum Chemistry II, Vol. LXIX (Wiley, Hoboken, NJ, 1987), pp. 63-200.
23. I. Shavitt, Methods of Electronic Structure Theory, 3rd ed., edited by H.F. Schaefer (Plenum, New York, 1977), p. 189.
24. S.R. Langhoff and E.R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).
25. P.J. Bruna, S.D. Peyerimhoff, and R.J. Buenker, Chem. Phys. Lett. 72, 278 (1981).
26. P.G. Szalay and R.J. Bartlett, Chem. Phys. Lett. 214, 481 (1993)
27. J. Chem. Phys. 103, 3600 (1998).
28. R.J. Bartlett and G.D. Purvis III, Phys. Scr. 21, 255 (1980).
29. G. Hayderer, M. Schmid, P. Varga, HP. Winter, F. Aumayr, L. Wirtz, C. Lemell, J. Burgdörfer, L. Hägg, and C.O. Reinhold, Phys. Rev. Lett. 83, 3948 (1999).
30. F. Aumayr, J. Burgdörfer, P. Varga, and HP. Winter, Comments At. Mol. Phys. 34, 201 (1999).
31. L. Wirtz, G. Hayderer, C. Lemell, J. Burgdörfer, L. Hägg, C.O. Reinhold, P. Varga, HP. Winter, and F. Aumayr, Surf. Sci. 451, 197 (2000).
32. Y. Wang, P. Nordlander, and N.H. Tolk, J. Chem. Phys. 89, 4163 (1988).
33. F.J. Himpsel, L.J. Terminello, D.A. Lapiano-Smith, E.A. Eklund, and J.J. Barton, Phys. Rev. Lett. 68, 3611 (1992).
34. L. Hägg, C.O. Reinhold, and J. Burgdörfer, Phys. Rev. A 55, 2097 (1997).
35. L. Wirtz, C.O. Reinhold, C. Lemell, and J. Burgdörfer, Phys. Rev. A 67, 012903 (2003).
36. A.B. Kunz, Phys. Rev. B 26, 2056 (1982).
37. P. Fulde, Electron Correlations in Molecules and Solids (Springer, New York, 1995).
38. J. Burgdörfer, in Review of Fundamental Processes and Applications of Atoms and Ions, edited by C.D. Lin (World Scientific, Singapore, 1993), p. 517.
39. Since the coupling-matrix elements are frequently strongly peaked as a function of the internuclear distance, their direct use in the expansion of the time-dependent Schrödinger equation (2.2) may not be numerically feasible. One customarily performs a unitary transformation from the adiabatic basis to a "diabatic basis" which is defined such that the off-diagonal coupling-matrix elements are zero. In this case, the off-diagonal matrix elements of the Hamiltonian Ĥ are nonzero and cause the coupling between different diabatic states.
40. L.D. Landau, Phys. Z. Sowjetunion 1, 46 (1932)
41. C. Zener, Proc. R. Soc. London, Ser. A 137, 696 (1932)
42. E.C.G. Stückelberg, Helv. Phys. Acta 5, 369 (1932).
43. N. Rosen and C. Zener, Phys. Rev. 40, 502 (1932)
44. N.Y. Demkov, Dokl. Akad. Nauk SSSR 166, 1076 (1966).
45. G. Hirsch, P.J. Bruna, R.J. Buenker, and S.D. Peyerimhoff, Chem. Phys. 45, 335 (1980).
46. H. Lischka, R. Shepard, I. Shavitt, F.B. Brown, R.M. Pitzer, R. Ahlrichs, H.-J. Böhm, A.H.H. Chang, D.C. Comeau, R. Gdanitz, H. Dachsel, M. Dallos, C. Erhard, M. Ernzerhof, G. Gawboy, P. Höchtl, S. Irle, G. Kedziora, T. Kovar, Th. Müller, V. Parasuk, M. Pepper, P. Scharf, H. Schiffer, M. Schindler, M. Schüler, E. Stahlberg, P.G. Szalay and J.-G. Zhao, computer code COLUMBUS, Release 5.7 (2000).
47. R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P.G. Szalay, R. Ahlrichs, F.B. Brown, and J.G. Zhao, Int. J. Quantum Chem. 22, 149 (1988).
48. H. Lischka, R. Shepard, R.M. Pitzer, I. Shavitt, M. Dallos, Th. Müller, P.G. Szalay, M. Seth, G.S. Kedziora, S. Yabushita, and Z. Zhang, Phys. Chem. Chem. Phys. 3, 664 (2001).
49. T. Helgaker, H.J.Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Årgen, T. Andersen, K.L. Bak, V. Bakken, O. Christiansen, P. Dahle, E.K. Dalskov, T. Enevoldsen, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K.V. Mikkelsen, P. Norman, M.J. Packer, T. Saue, P.R. Taylor, and O. Vahtras computer code DALTO, Release 1.0 (1997).
50. T.H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
51. R.A. Kendall, T.H. Dunning, Jr., and R.J. Harrison, J. Chem. Phys. 96, 6796 (1992).
52. - cluster for the representation of the surface. The zero of energy corresponds to the energy of the ionic state (positive projectile plus neutral surface) at large distance.
53. W.J. Stevens, H. Basch, and M. Krauss, J. Chem. Phys. 81, 6026 (1984).
54. N. Govind, Y.A. Wang, and E.A. Carter, J. Chem. Phys. 110, 7677 (1999).
55. -.
56. R. Ahlrichs et al., computer code TURBOMOLE, Version 4 (1997).
57. +, we use the cc-pVDZ basis of Ref. [41].
58. The identification of the ionic and covalent states is made through the dominant reference configuration in the MR-CI wave function.
59. A.I. Boldyrev, N. Gonzales, and J. Simons, J. Phys. Chem. 98, 9931 (1994).
60. J. Burgdörfer and E. Kupfer, Phys. Rev. Lett. 57, 2649 (1986).
61. Q. Yan, J. Burgdörfer, and FW. Meyer,' Phys. Rev. B 56, 1589 (1997).
62. F.W. Meyer, Q. Yan, P. Zeijlmans van Emmichoven, I.G. Hughes, and G. Spierings, Nucl. Instrum. Methods Phys. Res. B 125, 138 (1997).
63. The diabatic curve is approximately constructed from the electron occupation of the different CI configurations. At an avoided crossing, two or several states have strong admixtures of the ionic reference configuration. The diabatic curve of the ionic state connects the two lines that have dominant ionic character on the right/left side of the avoided crossing, respectively.
64. Handbook of Chemistry and Physics, edited by D.R. Lide (CRC Press, Boca Raton, 1995).