A quantum defect model for the s, p, d, and f Rydberg series of CaF

Journal of Chemical Physics

Volumn 134, Issue 11, 2011, Pages

  Kay, Jeffrey J ^a   Coy, Stephen L ^a   Wong, Bryan M ^a   Jungen, Christian ^b,c   Field, Robert W ^a  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b LABORATOIRE AIMÉ COTTON   (France)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICAL PROCESS; EFFECTIVE POTENTIALS; ENERGY LEVEL STRUCTURES; HIGH RESOLUTION; INTERNUCLEAR SEPARATION; QUANTUM DEFECT MATRIX; QUANTUM DEFECT THEORY; QUANTUM DEFECTS; R-MATRIX CALCULATION; RYDBERG LEVELS; RYDBERG SERIES; SPECTROSCOPIC CHARACTERIZATION; SPECTROSCOPIC DATA; STRUCTURE AND DYNAMICS;

ATOMIC SPECTROSCOPY; BINDING ENERGY; DEFECTS; ELECTRIC EXCITATION; ELECTRONIC STATES; ELECTRONIC STRUCTURE; QUANTUM THEORY;

RYDBERG STATES;

EID: 79953197577     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3565967     Document Type: Article

References (59)

1. T. Baer and W. Hase, Unimolecular Reaction Dynamics (Oxford University Press, New York 1996); R. Schinke Photodissociation Dynamics (Cambridge University Press, Cambridge, England, 1993); A. Tramer, Ch. Jungen, and F. Lahmani, Energy Dissipation in Molecular Systems (Springer, Berlin, 2005).
2. A beautiful example of dynamical complexity in a simple diatomic system can be found in the photophysics of NO; see H. Park and R. N. Zare, Phys. Rev. Lett. 6, 1591 (1996); 10.1103/PhysRevLett.76.1591 H. Park, I. Konen, and R. N. Zare, Phys. Rev. Lett. 4, 3819 (2000); 10.1103/PhysRevLett.84.3819 A. Fujii and N. Morita, J. Chem. Phys. 98, 4581 (1993); 10.1063/1.465019 A. Fujii and N. Morita, Laser Chemistry 13, 259 (1994), 10.1155/1994/49739 S. T. Pratt, J. Chem. Phys. 108, 7131 (1998), and references therein. 10.1063/1.476130
3. H. Lefebvre-Brion and R. W. Field, The Spectra and Dynamics of Diatomic Molecules (Elsevier, San Diego, 2004).
4. R. S. Mulliken, J. Am. Chem. Soc. 86, 3183 (1964). 10.1021/ja01070a001
5. P. Labastie, M. C. Bordas, B. Tribollet, and M. Broyer, Phys. Rev. Lett. 52, 1681 (1984). 10.1103/PhysRevLett.52.1681
6. M. Lombardi, P. Labastie, M. C. Bordas, and M. Broyer, J. Chem. Phys. 89, 3479 (1988). 10.1063/1.454918
7. H. J. Wrner, S. Mollet, Ch. Jungen, and F. Merkt, Phys. Rev. A 75, 062511 (2007). 10.1103/PhysRevA.75.062511 (Pubitemid 47139435)
8. J. J. Kay, S. N. Altunata, S. L. Coy, and R. W. Field, Mol. Phys. 105 (11-12), 1661-1673 (2007). 10.1080/00268970701549371 (Pubitemid 47509213)
9. D. Dill and Ch. Jungen, J. Phys. Chem. 84, 2116 (1980). 10.1021/j100454a004
10. U. Fano, Phys. Rev. A 2, 353 (1970). 10.1103/PhysRevA.2.353
11. Ch. Jungen and O. Atabek, J. Chem. Phys. 66, 5584 (1977). 10.1063/1.433881
12. M. J. Seaton, Rep. Prog. Phys. 46, 167 (1983). 10.1088/0034-4885/46/2/002
13. C. H. Greene and Ch. Jungen, Adv. At. Mol. Phys. 21, 51 (1985). 10.1016/S0065-2199(08)60141-4
14. Ch. Jungen, Molecular Applications of Quantum Defect Theory (Taylor Francis, London, 1996).
15. S. Ross, in Half-Collision Resonance Phenomena in Molecules, edited by, M. Garcia-Sucre, G. Raseev, and, S. C. Ross, (American Institute of Physics, New York, 1991).
16. S. Ross and Ch. Jungen, Phys. Rev. Lett. 59, 1297 (1987). 10.1103/PhysRevLett.59.1297
17. A. Matzkin, Ch. Jungen, and S. C. Ross, Phys. Rev. A 62, 062511 (2000). 10.1103/PhysRevA.62.062511 (Pubitemid 32076652)
18. H. Gao, Ch. Jungen, and C. H. Greene, Phys. Rev. A 47 (6), 4877 (1993). 10.1103/PhysRevA.47.4877
19. Ch. Jungen, Phys. Rev. Lett. 53, 2394 (1984). 10.1103/PhysRevLett.53.2394
20. Ch. Jungen and S. C. Ross, Phys. Rev. A 55, R2503 (1997). 10.1103/PhysRevA.55.R2503
21. J. E. Murphy, J. M. Berg, A. J. Merer, Nicole A. Harris, and R. W. Field, Phys. Rev. Lett. 65, 1861 (1990). 10.1103/PhysRevLett.65.1861
22. J. M. Berg, J. E. Murphy, N. A. Harris, and R. W. Field, Phys. Rev. A 48, 3012 (1993). 10.1103/PhysRevA.48.3012
23. N. A. Harris and R. W. Field, J. Chem. Phys. 98, 2642 (1993). 10.1063/1.464144
24. N. A. Harris and Ch. Jungen, Phys. Rev. Lett. 70, 2549 (1993). 10.1103/PhysRevLett.70.2549
25. N. A. Harris, Ph.D. dissertation, Massachusetts Institute of Technology., 1995.
26. M. Arif, Ch. Jungen, and A. L. Roche, J. Chem. Phys. 106, 4102 (1997). 10.1063/1.473124
27. S. Raouafi, G.-H. Jeung, and Ch. Jungen, J. Chem. Phys. 115, 7450 (2001). 10.1063/1.1405118 (Pubitemid 33047840)
28. Ch. Jungen and A. L. Roche, Can. J. Phys. 79, 287 (2001). 10.1139/cjp-79-2-3-287 (Pubitemid 33670116)
29. J. J. Kay, D. S. Byun, J. O. Clevenger, X. Jiang, V. S. Petrovic, R. Seiler, J. R. Barchi, A. J. Merer, and R. W. Field, Can. J. Chem. 82, 791 (2004). 10.1139/v04-071 (Pubitemid 39592214)
30. R. W. Field, C. M. Gittins, N. A. Harris, and Ch. Jungen, J. Chem. Phys. 122, 184314 (2005). 10.1063/1.1893860 (Pubitemid 40682814)
31. J. J. Kay, S. L. Coy, V. S. Petrovi, Bryan M. Wong, and R. W. Field, J. Chem. Phys. 128, 194301 (2008). 10.1063/1.2907858 (Pubitemid 351733972)
32. See supplementary material at http://dx.doi.org/10.1063/1.3565967 E-JCPSA6-134-059109 for a list of all energy levels included in the fit.
33. S. Gerstenkorn and P. Luc, Atlas du spectre dabsorption de la molcule Iode, Editions du C.N.R.S (C.N.R.S. II, Orsay, France, 1978).
34. R. K. Nesbet, Phys. Rev. A 19, 551 (1979). 10.1103/PhysRevA.19.551
35. Ch. Jungen and G. Raseev, Phys. Rev. A 57, 2407 (1998). 10.1103/PhysRevA.57.2407
36. Ch. Jungen and A. L. Roche, J. Chem. Phys. 110, 10784 (1999). 10.1063/1.479021
37. S. Ross and Ch. Jungen, Phys. Rev. A 50, 4618 (1994). 10.1103/PhysRevA.50.4618
38. S. Ross and Ch. Jungen, Phys. Rev. A 49, 4364 (1994). 10.1103/PhysRevA.49.4364
39. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV: Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
40. A. Giusti-Suzor and Ch. Jungen, J. Chem. Phys. 80, 986 (1984). 10.1063/1.446794
41. Ch. Jungen and S. C. Ross, Phys. Rev. A 55, R2503 (1997). 10.1103/PhysRevA.55.R2503
42. A. Matzkin, Ch. Jungen, and S. C. Ross, Phys. Rev. A 62, 062511 (2000). 10.1103/PhysRevA.62.062511 (Pubitemid 32076652)
43. The strongly -mixed core-penetrating Rydberg series of CaF are often referred to by their values of n modulo 1: 0.55 s, 0.88 p, 0.19 d, 0.36 p, 0.98 d, and 0.14 d. The core-nonpenetrating series tend to retain their pure- characters and are described using the traditional notation: f, f, f, and fΦ.
44. A. F. Ruckstuhl, W. A. Stahel, and K. Dressler, J. Mol. Spectrosc. 160, 434 (1993). 10.1006/jmsp.1993.1190
45. S. N. Altunata, S. L. Coy, and R. W. Field, J. Chem. Phys. 123, 084318 (2005). 10.1063/1.2005017 (Pubitemid 41285443)
46. S. N. Altunata, S. L. Coy, and R. W. Field, J. Chem. Phys. 123, 084319 (2005). 10.1063/1.2005041 (Pubitemid 41285444)
47. C. H. Greene, Phys. Rev. A 28, 2209 (1983). The common thread in all R-matrix methods is their solution of the Schrdinger equation within a finite volume of configuration space. The scattering properties of a many particle system are known once the normal logarithmic derivative is specified on the surface enclosing the reaction volume. Eq. (19) of this reference defines the R-matrix in terms of wavefunction log-derivatives and eigenchannels. 10.1103/PhysRevA.28.2209
48. A. J. Stone, The Theory of Intermolecular Forces. (Oxford University Press, New York, 1997).
49. S. L. Coy, B. M. Wong, J. J. Kay, V. S. Petrovi, and R. W. Field, (unpublished).
50. rd OSU International Symposium on Molecular Spectroscopy (Columbus, OH, USA 2009), http://molspect.chemistry.ohio-state.edu/symposium-64/symposium/Program/MI. html#x0023;MI07.
51. Additional details regarding the differences and conversion between these two quantum defect formulations can be found in the more extensive Appendix A of Ref..
52. J. K. G. Watson, Mol. Phys. 81, 277 (1994). 10.1080/00268979400100191
53. E. V. Akindinova, V. E. Chernov, I. Yu. Kretinin, and B. A. Zon, Phys. Rev. A 81, 042517 (2010). 10.1103/PhysRevA.81.042517
54. B. A. Zon, Zh. Eksp. Teor. Fiz. 102, 36 (1992); 10.1103/PhysRevLett.84. 3819 Sov. Phys. JETP 75, 19 (1992).
55. B. A. Zon, Phys. Lett. A 203, 373 (1995). 10.1016/0375-9601(95)00447-B
56. J. Dubau, J. Phys. B 11, 4095-4107 (1978). 10.1088/0022-3700/11/23/018
57. W. Kohn, Phys. Rev. 74, 1763 (1948). 10.1103/PhysRev.74.1763
58. R. Gurout, Ch. Jungen, H. Oueslati, S. C. Ross, and M. Telmini, Phys. Rev. A 79 042717 (2009). 10.1103/PhysRevA.79.042717
59. C. H. Golub and C. F. Van Loan, Matrix Computations, p. 582, Johns Hopkins University Press, Baltimore, Second Edition, 1989.