A pair-potentials analysis of the emission spectroscopy of 3P1 state atomic mercury isolated in solid Ar, Kr, and Xe

Journal of Chemical Physics

Volumn 119, Issue 22, 2003, Pages 11888-11898

  Collier, Martin A ^a   McCaffrey, John G ^a  

^a NATIONAL UNIVERSITY OF IRELAND   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

ARGON; CHEMICAL BONDS; COMPUTER SIMULATION; ELECTRON RESONANCE; ELECTRON TRANSITIONS; EMISSION SPECTROSCOPY; GROUND STATE; KRYPTON; MERCURY (METAL); MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; XENON;

EXCITED STATE STABILIZATION; PAIR-POTENTIALS ANALYSIS; TETRAGONAL SYMMETRY MODE; TRIGONAL SYMMETRY MODE; TWOFOLD SYMMETRY MODE;

ATOMIC PHYSICS;

EID: 0345967837     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1623174     Document Type: Article

References (21)

1. M. McCarty and G.W. Robinson, Mol. Phys. 2, 415 (1959).
2. C. Crepin and A. Tramer, J. Chem. Phys. 97, 4772 (1992).
3. M. A. Collier and J. G. McCaffrey, J. Chem. Phys. 119, 11878 (2003), preceding paper.
4. W. H. Breckenridge, C. Jouvet, and B. Soep, in Advances in Metal and Semiconductor Clusters, edited by M. Duncan (JIA Press, Greenwich, CT, 1995), Vol. 3.
5. J. G. McCaffrey and P.N. Kerins, J. Chem. Phys. 106, 7885 (1997).
6. J. Zuniga, A. Bastida, A. Requena, N. Halberstadt, and J. Beswick, J. Chem. Phys. 98, 1007 (1993).
7. S. Martrenchard-Barra, C. Jouvet, C. Lardeux-Dedonder, and D. Solgadi, J. Chem. Phys. 98, 5281 (1993).
8. M. H. Alexander, A. R. Walton, M. Yang, Y. Yang, E. Hwang, and P. J. Dagdigian, J. Chem. Phys. 106, 6320 (1997).
9. B. Healy and J.G. McCaffrey, J. Phys. Chem. A 104, 3553 (2000).
10. M. Okunishi, H. Nakazawa, K. Yamanouchi, and S. Tsuchiya, J. Chem. Phys. 93, 7526 (1990).
11. K. Fuke, S. Takayuki, and K. Kaya, J. Chem. Phys. 81, 2591 (1984).
12. S. L. Altmann and P. Herzig, Point-Group Theory Tables (Oxford Science, New York, 1994), p. 595.
13. C. Kittel, Introduction to Solid State Physics, 5th ed. (Wiley, New York, 1976), p. 77.
14. Preliminary lattice relaxation calculations reveal substitutional site expansions of only 0.067 and 0.015 Å for Ar and Kr, respectively, while a contraction of 0.026 Å is calculated for the Hg/Xe system. M. A. Collier and J. G. McCaffrey (unpublished).
15. O. Roncero, J. Beswick, N. Halberstadt, and B. Soep, in Dynamics of Polyatomic van der Waals Complexes, edited by N. Halberstadt and K. Janda, NATO ASI Series Vol. 227 (Plenum, New York, 1990), p. 471.
16. 4, for which the rare gas potential term does not appear since the latter involves only the motion of the guest metal atom and does not result in any changes in the positions of the lattice atoms.
17. z body mode in the twofold symmetry is a result of the nonphysical behavior of the deconvoluted Hg · Xe Σ potential at short range.
18. An alternative molecular dynamics approach which invokes a DIM method to probe vertical excitation energies of a very large number of ground state nuclear configurations is currently being applied to the mercury and other matrix-isolated metal atom systems. Initial results reveal the threefold absorption splitting assigned to the Jahn-Teller effect. P. dePujo, C. Crepin, and J. G. McCaffrey (unpublished).
19. J. Helbing, A. Haydar, and M. Chergui, J. Chem. Phys. 113, 3621 (2000).
20. J. G. Kaup and W. H. Breckenridge. J. Phys. Chem. 99, 13701 (1995).
21. L. Laaksonen, J. Mol. Graphics 10, 33 (1992).