On the R -dependence of the spin-orbit coupling constant: Potential energy functions of Xe2+ by high-resolution photoelectron spectroscopy and ab initio quantum chemistry

Journal of Chemical Physics

Volumn 128, Issue 23, 2008, Pages

  Zehnder, O ^a   Mastalerz, R ^a   Reiher, M ^a   Merkt, F ^a   Dressler, R A ^b,c  

^a ETH ZURICH   (Switzerland)

^b AIR FORCE RESEARCH LABORATORY   (United States)

^c SPECTRAL SCIENCES INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRONIC DENSITY OF STATES; ELECTRONIC STATES; EXCITED STATES; ISOMERS; KINETIC ENERGY; KINETICS; MOLECULAR PHYSICS; PHOTOELECTRON SPECTROSCOPY; PHOTOELECTRONS; PHOTOIONIZATION; PHOTONS; PHYSICAL CHEMISTRY; QUANTUM CHEMISTRY; REACTION KINETICS; RYDBERG STATES;

AB INITIO QUANTUM CHEMISTRY; ADIABATIC IONIZATION ENERGIES; COMPLETE ACTIVE SPACE SELF CONSISTENT FIELDS; HIGH RESOLUTION PHOTOELECTRON SPECTROSCOPY; PULSED FIELD IONIZATION ZERO KINETIC ENERGIES; RESONANT TWO-PHOTON EXCITATION; SPIN-ORBIT COUPLING CONSTANTS; VIBRATIONAL QUANTUM NUMBER;

POTENTIAL ENERGY FUNCTIONS;

EID: 47349105328     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2937133     Document Type: Article

References (82)

1. Excimer Lasers, Topics in Applied Physics Vol. 30, 2nd ed., edited by, C. K. Rhodes, (Springer, Berlin, 1984).
2. J. G. Eden, IEEE J. Sel. Top. Quantum Electron. 6, 1051 (2000).
3. J. J. Ewing, IEEE J. Sel. Top. Quantum Electron. 6, 1061 (2000).
4. Vacuum Ultraviolet Spectroscopy, edited by, J. A. R. Samson, and, D. L. Ederer, (Academic, San Diego, 2000).
5. K. Stephan and T. D. Märk, Phys. Rev. A 32, 1447 (1985).
6. B. J. Whitaker, C. A. Woodward, P. J. Knowles, and A. J. Stace, J. Chem. Phys. 93, 376 (1990).
7. H. Yoshii, T. Hayaishi, T. Onuma, T. Aoto, Y. Morioka, and K. Ito, J. Chem. Phys. 117, 1517 (2002).
8. J. Fedor, R. Parajuli, S. Matt-Leubner, O. Echt, F. Hagelberg, K. Gluch, A. Stamatovic, M. Probst, P. Scheier, and T. D. Märk, Phys. Rev. Lett. 91, 133401 (2003).
9. J. Fedor, K. Guch, R. Parajuli, S. Matt-Leubner, O. Echt, P. Scheier, and T. D. Märk, J. Chem. Phys. 121, 7253 (2004).
10. K. Gluch, J. Fedor, R. Parajuli, O. Echt, S. Matt-Leubner, and T. D. Märk, Eur. Phys. J. D 43, 77 (2007).
11. J. Fedor, O. Echt, K. Gluch, S. Matt-Leubner, P. Scheier, and T. D. Märk, Chem. Phys. Lett. 437, 183 (2007).
12. W. R. Wadt, Appl. Phys. Lett. 38, 1030 (1981).
13. M. Amarouche, G. Durand, and J. P. Malrieu, J. Chem. Phys. 88, 1010 (1988).
14. C. A. Woodward, B. J. Whitaker, P. J. Knowles, and A. J. Stace, J. Chem. Phys. 96, 3666 (1992).
15. A. B. Jones, P. R. Jukes, and A. J. Stace, J. Chem. Phys. 111, 959 (1999).
16. F. Y. Naumkin, Chem. Phys. 252, 301 (2000).
17. N. L. Doltsinis and P. J. Knowles, Chem. Phys. Lett. 325, 648 (2000).
18. D. Hrivák and R. Kalus, Chem. Phys. 264, 319 (2001).
19. J. Galindez, F. Calvo, P. Paska, D. Hrivák, R. Kalus, and F. X. Gad́a, Comput. Phys. Commun. 145, 126 (2002).
20. R. Kalus, I. Paidarová, D. Hrivák, P. Paška, and F. X. Gad́a, Chem. Phys. 294, 141 (2003).
21. F. Calvo, J. Galindez, and F. X. Gad́a, Phys. Chem. Chem. Phys. 5, 321 (2003).
22. F. Calvo, F. X. Gad́a, A. Lombardi, and V. Aquilanti, J. Chem. Phys. 125, 114307 (2006).
23. J. S. Miller, S. H. Pullins, D. J. Levandier, Y. Chiu, and R. A. Dressler, J. Appl. Phys. 91, 984 (2002).
24. I. D. Boyd and R. A. Dressler, J. Appl. Phys. 92, 1764 (2002).
25. R. S. Mulliken, J. Chem. Phys. 52, 5170 (1970).
26. A. Carrington, D. I. Gammie, J. C. Page, A. M. Shaw, and J. M. Hutson, J. Chem. Phys. 116, 3662 (2002).
27. T.-K. Ha, P. Rupper, A. Wüest, and F. Merkt, Mol. Phys. 101, 827 (2003).
28. F. X. Gad́a and I. Paidarová, Chem. Phys. 209, 281 (1996).
29. A. Wüest and F. Merkt, J. Chem. Phys. 120, 638 (2004).
30. A. Wüest and F. Merkt, Mol. Phys. 103, 1285 (2005).
31. I. Paidarová and F. X. Gad́a, Chem. Phys. 274, 1 (2001).
32. P. Rupper, O. Zehnder, and F. Merkt, J. Chem. Phys. 121, 8279 (2004).
33. P. M. Dehmer and J. L. Dehmer, J. Chem. Phys. 68, 3462 (1978).
34. T. Pradeep, B. Niu, and D. A. Shirley, J. Chem. Phys. 98, 5269 (1993).
35. P. M. Dehmer, S. T. Pratt, and J. L. Dehmer, J. Phys. Chem. 91, 2593 (1987).
36. Y. Lu, T. Matsui, K. Tanaka, K. Ito, T. Hayaishi, and Y. Morioka, J. Phys. B 25, 5101 (1992).
37. R. I. Hall, Y. Lu, Y. Morioka, T. Matsui, T. Tanaka, H. Yoshii, T. Hayaishi, and K. Ito, J. Phys. B 28, 2435 (1995).
38. Y. Lu, Y. Morioka, T. Matsui, T. Tanaka, H. Yoshii, R. I. Hall, T. Hayaishi, and K. Ito, J. Chem. Phys. 102, 1553 (1995).
39. R. G. Tonkyn and M. G. White, J. Chem. Phys. 95, 5582 (1991).
40. H. H. Michels, R. H. Hobbs, and L. A. Wright, J. Chem. Phys. 69, 5151 (1978).
41. W. R. Wadt, J. Chem. Phys. 68, 402 (1978).
42. M. Daskalopoulou, H.-U. Böhmer, and S. D. Peyerimhoff, Z. Phys. D: At., Mol. Clusters 15, 161 (1990).
43. W. R. Wadt, J. Chem. Phys. 73, 3915 (1980).
44. J. S. Cohen and B. Schneider, J. Chem. Phys. 61, 3230 (1974).
45. A. Wolf, M. Reiher, and B. A. Hess, J. Chem. Phys. 117, 9215 (2002).
46. M. Reiher and A. Wolf, J. Chem. Phys. 121, 2037 (2004).
47. M. Douglas and N. M. Kroll, Ann. Phys. 82, 89 (1974).
48. B. A. Hess, Phys. Rev. A 33, 3742 (1986).
49. M. Reiher, Theor. Chem. Acc. 116, 241 (2006).
50. B. O. Roos, in Advances in Chemical Physics; Ab Initio Methods in Quantum Chemistry, edited by, K. P. Lawley, (Wiley, Chichester, England, 1987), Vol. 2, p. 399.
51. K. Andersson, P.-Å Malmqvist, B. O. Roos, A. J. Sadlej, and K. J. Wolinski, J. Phys. Chem. 94, 5483 (1990).
52. B. O. Roos and P.-Å Malmqvist, Phys. Chem. Chem. Phys. 6, 2919 (2004).
53. G. Karlström, R. Lindh, P.-Å. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, and L. Seijo, Comput. Mater. Sci. 28, 222 (2003).
54. M. Reiher and A. Wolf, J. Chem. Phys. 121, 10945 (2004).
55. M. Reiher and A. Wolf, Phys. Lett. A 360, 603 (2007).
56. B. O. Roos, R. Lindh, P.-Å Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2005).
57. B. Schimmelpfennig, L. Maron, U. Wahlgren, C. Teichteil, H. Fagerli, and O. Gropen, Chem. Phys. Lett. 286, 267 (1998).
58. B. A. Hess, C. M. Marian, U. Wahlgren, and O. Gropen, Chem. Phys. Lett. 251, 365 (1996).
59. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
60. H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, Version 2002.6, a package of ab initio programs, 2002.
61. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).
62. A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles, and P. Palmieri, Mol. Phys. 98, 1823 (2000).
63. R. H. Lipson, P. E. LaRocque, and B. P. Stoicheff, J. Chem. Phys. 82, 4470 (1985).
64. A. Wüest, U. Hollenstein, K. G. de Bruin, and F. Merkt, Can. J. Chem. 82, 750 (2004).
65. P. Rupper and F. Merkt, J. Chem. Phys. 117, 4264 (2002).
66. P. Rupper and F. Merkt, Rev. Sci. Instrum. 75, 613 (2004).
67. O. Zehnder and F. Merkt, J. Chem. Phys. 128, 014306 (2008).
68. V. Kaufman and C. J. Humphreys, J. Opt. Soc. Am. 59, 1614 (1969).
69. F. Brandi, W. Hogervorst, and W. Ubachs, J. Phys. B 35, 1071 (2002).
70. R. Signorell and F. Merkt, J. Chem. Phys. 109, 9762 (1998).
71. R. Signorell, U. Hollenstein, and F. Merkt, J. Chem. Phys. 114, 9840 (2001).
72. F. Merkt and T. P. Softley, Int. Rev. Phys. Chem. 12, 205 (1993).
73. F. Brandi, I. Velchev, W. Hogervorst, and W. Ubachs, Phys. Rev. A 64, 032505 (2001).
74. H. J. Wörner, M. Grütter, E. Vliegen, and F. Merkt, Phys. Rev. A 1050-2947 10.1103/PhysRevA.71.052504 71, 052504 (2005), see erratum in Phys. Rev. A 73, 059904 (E) (2006).
75. R. Meyer, J. Chem. Phys. 52, 2053 (1970).
76. R. Meyer, J. Mol. Spectrosc. 76, 266 (1979).
77. J. T. Muckerman, Chem. Phys. Lett. 173, 200 (1990).
78. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1992).
79. K. Vasilatou, U. Hollenstein, and F. Merkt (unpublished).
80. D. L. Albritton, A. L. Schmeltekopf, and R. N. Zare, in Molecular Spectroscopy: Modern Research, edited by, K. N. Rao, (Academic, New York, 1976), Vol. II, Chap. 1, pp. 1-67.
81. E. C. M. Chen and E. S. Chen, Chem. Phys. Lett. 293, 491 (1998).
82. E. C. M. Chen, J. G. Dojahn, and W. E. Wentworth, J. Phys. Chem. A 101, 3088 (1997).