Theoretical modeling of ionization energies of argon clusters: Nuclear delocalization effects

Journal of Chemical Physics

Volumn 134, Issue 22, 2011, Pages

  Svrčkov, Pavla ^a   Vtek, Aleš ^a   Karlick, František ^b   Paidarov, Ivana ^c   Kalus, René ^d  

^a UNIVERSITY OF OSTRAVA   (Czech Republic)

^b PALACKÝ UNIVERSITY   (Czech Republic)

^c J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^d VSB TECHNICAL UNIVERSITY OF OSTRAVA   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; ARGON CLUSTERS; DIATOMICS-IN-MOLECULES; DIFFUSION MONTE CARLO CALCULATIONS; ELECTRON-IMPACT; EXPERIMENTAL DATA; EXTENDED INTERACTION; HARMONIC APPROXIMATION; IONIZATION ENERGIES; NOVEL INTERPRETATION; NUCLEAR DELOCALIZATION; NUCLEAR VIBRATIONS; PARALLEL-TEMPERING MONTE CARLO METHODS; QUANTUM EFFECTS; TEMPERATURE DEPENDENCE; THEORETICAL MODELING; THEORETICAL PREDICTION; VERTICAL IONIZATION ENERGY; ZERO TEMPERATURES; ZERO-POINT;

COMPLEXATION; MONTE CARLO METHODS; QUANTUM ELECTRONICS;

IONIZATION POTENTIAL;

EID: 79959405549     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3599052     Document Type: Article

References (40)

1. H. Haberland, ed., Clusters of Atoms and Molecules, Vol. 52 of Springer Ser. Chem. Phys. (Springer, Berlin, 1994).
2. P. M. Dehmer and S. T. Pratt, J. Chem. Phys. 76, 843 (1982). 10.1063/1.443056
3. G. Gantefr, G. Brker, E. Holub-Kappe, and A. Ding, J. Chem. Phys. 91, 7972 (1989). 10.1063/1.457215
4. W. Kamke, J. de Vries, J. Krauss, E. Kaiser, B. Kamke, and I. V. Hertel, Z. Phys. D 14, 339 (1989). 10.1007/BF01429284
5. O. Echt, T. Fiegele, M. Rmmele, M. Probst, S. Matt-Leubner, J. Urban, P. Mach, J. Leszczynski, P. Scheier, and T. D. Mrk, J. Chem. Phys. 123, 084313 (2005). 10.1063/1.2006095 (Pubitemid 41285438)
6. U. Buck and H. Meyer, J. Chem. Phys. 84, 4854 (1986). 10.1063/1.449974
7. A. Bastida, N. Halberstadt, J. A. Beswick, F. X. Gadea, U. Buck, R. Galonska, and C. Lauenstein, Chem. Phys. Lett. 249, 1 (1996). 10.1016/0009-2614(95)01356-3
8. D. Bonhommeau, N. Halberstadt, and A. Viel, J. Chem. Phys. 124, 184314 (2006). 10.1063/1.2194552 (Pubitemid 43736804)
9. I. Janeek, D. Hrivk, R. Kalus, and F. X. Gadea, J. Chem. Phys. 125, 104315 (2006). 10.1063/1.2337632 (Pubitemid 44396506)
10. S. Denifl, M. Stano, A. Stamatovic, P. Scheier, and T. D. Mrk, J. Chem. Phys. 124, 054320 (2006). 10.1063/1.2163346 (Pubitemid 43202698)
11. B. L. Hammond, J. W. A. Lester, and P. J. Reynolds, Monte Carlo Methods in ab initio Quantum Chemistry (World Scientific, Singapore, 1994).
12. M. Lewerenz, J. Chem. Phys. 106, 4596 (1997). 10.1063/1.473501
13. R. H. Swendsen and J. S. Wang, Phys. Rev. Lett. 57, 2607 (1986). 10.1103/PhysRevLett.57.2607
14. C. J. Geyer, in Computing Science and Statistics Proceedings of the 23rd Symposium on the Interface (American Statistical Association, New York, 1991), p. 156.
15. G. H. Wannier, Phys. Rev. 90, 817 (1953). 10.1103/PhysRev.90.817
16. R. Schinke, Photodissociation Dynamics (Cambridge University Press, New York, 1993).
17. T. Ikegami and S. Iwata, J. Chem. Phys. 105, 10734 (1996). 10.1063/1.472881
18. J. Galindez, F. Calvo, P. Paka, D. Hrivk, R. Kalus, and F. X. Gadea, Comput. Phys. Commun. 145, 126 (2002). 10.1016/S0010-4655(02)00150-9 (Pubitemid 34466965)
19. S. W. Rick, D. L. Lynch, and J. D. Doll, J. Chem. Phys. 95, 3506 (1991). 10.1063/1.460853
20. R. A. Aziz, J. Chem. Phys. 99, 4518 (1993). 10.1063/1.466051
21. F. Karlick, B. Lepetit, R. Kalus, and F. X. Gadea, J. Chem. Phys. 126, 174305 (2007). 10.1063/1.2721564 (Pubitemid 46717784)
22. A. Malijevsk, F. Karlick, R. Kalus, and A. Malijevsk, J. Phys. Chem. C 111, 15565 (2007). 10.1021/jp071939a (Pubitemid 350097619)
23. F. X. Gadea and I. Paidarov, Chem. Phys. 209, 281 (1996). 10.1016/0301-0104(96)00107-3 (Pubitemid 126123399)
24. F. O. Ellison, J. Am. Chem. Soc. 85, 3540 (1963). 10.1021/ja00905a002
25. P. J. Kuntz and J. Valldorf, Z. Phys. D 8, 195 (1988). 10.1007/BF01384514
26. M. Amarouche, G. Durand, and J. P. Malrieu, J. Chem. Phys. 88, 1010 (1988). 10.1063/1.454267
27. J. S. Cohen and B. I. Schneider, J. Chem. Phys. 61, 3230 (1974). 10.1063/1.1682481
28. N. Doltsinis and P. Knowles, Mol. Phys. 94, 981 (1998). 10.1080/002689798167557
29. P. J. Linstrom and W. G. Mallard, eds., NIST Chemistry WebBook (National Institute of Standards and Technology, Gaithersburg, MD, 2011), http://webbook.nist.gov/.
30. MOLPRO, a package of ab initio programs designed by H.-J. Werner, P. J. Knowles, R. Lindh, version 2008; see http://www.molpro.net.
31. K. Oleksy, F. Karlick, and R. Kalus, J. Chem. Phys. 133, 164314 (2010). 10.1063/1.3489346
32. N, N 3 - 13.
33. D. D. Frantz, J. Chem. Phys. 105, 10030 (1996). 10.1063/1.472834
34. A. Rytknen, S. Valkealahti, and M. Manninen, J. Chem. Phys. 106, 1888 (1997). 10.1063/1.473327
35. H. Xu and B. J. Berne, J. Chem. Phys. 110, 10299 (1999). 10.1063/1.478963
36. C. E. Klots, Nature (London) 327, 222 (1987). 10.1038/327222a0
37. 6+). Consequently, the experimentally observed ionic trimers may originate from Ar N+→ Ar 3++(N-3) Ar, N 5. Similar reasoning should also be valid for the tetramer and larger cluster sizes. However, the dynamics of post-ionization fragmentation of rare-gas clusters is extremely involved and still not well understood (Refs.), and much more work and simulations will be required to get a final answer.
38. R. P. de Tudela, M. Mrquez-Mijares, T. Gonzlez-Lezana, O. Roncero, S. Miret-Arté;s, G. Delgado-Barrio, and P. Villarreal, J. Chem. Phys. 132, 244303 (2010). 10.1063/1.3445773
39. D. Bonhommeau, N. Halberstadt, and U. Buck, Int. Rev. Phys. Chem. 26, 353 (2007). 10.1080/01442350701223045
40. I. Janeek, S. Cintav, D. Hrivk, R. Kalus, M. Frnk, and F. X. Gadea, J. Chem. Phys. 131, 114306 (2009). 10.1063/1.3224855