Structures and energetics of CO2-Arn clusters (n = 1-21) based on a non-rigid potential model

Canadian Journal of Chemistry

Volumn 85, Issue 1, 2007, Pages 47-55

  Boyukata M ^a,b   Borges, E ^a   Belchior, J C ^a   Braga, J P ^a  

^a FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

^b BOZOK UNIVERSITY   (Turkey)

Author keywords

Argon; Cluster; CO2; Molecular dynamics; Potential energy function

Indexed keywords

CARBON DIOXIDE; COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULAR INTERACTIONS; MOLECULAR STRUCTURE; POTENTIAL ENERGY FUNCTIONS;

ENERGETICS; PAIRWISE ADDITIVE APPROXIMATION; SPLIT REPULSION; THREE-DIMENSIONAL COMPACT STRUCTURES;

BINARY MIXTURES;

EID: 85013867457     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/V06-178     Document Type: Article

References (49)

1. E.R. Bernstein. Atomic and molecular clusters. Elsevier, Amsterdam. 1990.
2. G. Cardini, V. Schettino, and M.L. Klein. J. Chem. Phys. 90, 4441 (1989).
3. A. Bonnamy, R. Georges, A. Benidar, J. Boissoles, A. Canosa, and B.R. Rowe. J. Chem. Phys. 118, 3612 (2003).
4. G. Rossi, R. Ferrando, A. Rapallo, A. Fortunelli, B.C. Curley, L.D Lloyd, and R.L. Johnston. J. Chem. Phys. 122, 194309 (2005).
5. B. Hartke. J. Phys. Chem. 97, 9973 (1993).
6. A. Tomasulo and M.V. Ramakrishna. J. Chem. Phys. 105, 10449 (1996).
7. D. Wales and J. Doye. J. Phys. Chem. A, 101, 5111 (1997).
8. J. Doye and D. Wales. Phys. Rev. Lett. 80, 1357 (1998).
9. J. Doye, D. Wales and M. Miller. J. Chem. Phys. 109 8143 (1998).
10. S. Yoo and X. Zeng. J. Chem. Phys. 119, 1442 (2003).
11. S. Goedecker. J. Chem. Phys. 120, 9911 (2004).
12. M.D. de Andrade, K.C. Mundim, and L.A.C. Malbouisson. Int. J. Quantum Chem. 103, 493 (2005).
13. A. Sarsa, Z. Bačić, J.W. Moskowitz, and K.E. Schmidt. Phys. Rev. Lett. 88, 123401 (2002).
14. D.T. Anderson, S. Davis, and D.J. Nesbitt. J. Chem. Phys. 107, 1115 (1997).
15. S. Liu, Z. Bačić, and J.M. Moskowitz. J. Chem. Phys. 100, 7166 (1994).
16. P. Niyaz, Z. Bačić, J.M. Moskowitz, and K.E. Schmidt. Chem. Phys. Lett. 252, 23 (1996).
17. M.B. Sevryuk and G.D. Billing. Chem. Phys. 185, 199 (1994).
18. M.W. Severson. J. Chem. Phys. 109, 1343 (1998).
19. J.M. Steed, T.A. Dixon, and W.Klemperer. J. Chem. Phys. 70, 4095 (1979).
20. S.W. Sharpe, R. Sheeks, C. Wittig, and R.A. Beaudet. Chem. Phys. Lett. 151, 267 (1988).
21. S.W. Sharpe, D. Reifschneider, C. Wittig, and R.A. Beaudet. J. Chem. Phys. 94, 233 (1991).
22. R.W. Randall, M.A. Walsh, and B.J. Howard. Faraday Discuss. Chem. Soc. 85, 13 (1988).
23. G.T. Fraser, A.S. Pine, and R.D. Suenram. J. Chem. Phys. 88, 6157 (1988).
24. E.J. Bohac, M.D. Marshall, and R.E. Miller. J. Chem. Phys. 97, 4890 (1992).
25. E.J. Bohac, M.D. Marshall, and R.E. Miller. J. Chem. Phys. 97, 4901 (1992).
26. J.M. Sperhac, M.J. Weida, and D.J. Nesbitt, J. Chem. Phys. 104, 2202 (1996).
27. J.C. Belchior, J.P. Braga, and N.H.T. Lemes. Can. J. Chem. 79, 211 (2001)
28. F. Thibault, B. Calil, J. Buldyreva, M. Chrysos, J.-M. Hartmann, and J.-P. Bouanich. Phys. Chem. Chem. Phys. 3, 3924 (2001).
29. A.J. Misquitta, R. Bukowski, and K. Szalewicz. J. Chem. Phys. 112, 5308 (2000).
30. C.F. Roche, A. Ernesti, J.M. Hutson, and A.S. Dickinson. J. Chem. Phys. 104, 2156 (1996).
31. M.A. ter Horst and C.J. Jameson. J. Chem. Phys. 105, 6787 (1996).
32. C.F. Roche, A.S. Dickinson, A. Ernesti, and J.M. Hutson. J. Chem. Phys. 107, 1824 (1997).
33. T.R.Horn, R.B. Gerber, and M.A. Ratner. J. Phys. Chem. 97, 3151 (1993).
34. J.M. Hutson, A. Ernesti, M.A. Law, C.F. Roche, and R.J. Wheatley. J. Chem. Phys. 105, 9130 (1996).
35. P.J. Marshall, M.M. Szczesniak, J. Sadlej, G. Chalasinski, M.A. ter Horst, and C.J. Jameson. J. Chem. Phys. 104, 6569 (1996).
36. E.J. Bohac, M.D. Marshall, and R.E. Miller. J. Chem. Phys. 97, 4890 (1992).
37. A.M. Hough and B.J. Howard. J. Chem. Soc., Faraday Trans. 2, 83, 173 (1987).
38. A.M. Hough and B.J. Howard. J. Chem. Soc., Faraday Trans. 2, 83, 191 (1987).
39. R.A. Aziz. J. Chem. Phys. 99, 4518 (1993).
40. J. Rogan, R. Ramírez, A.H. Romero, and M. Kiwi. Eur. Phys. J. D, 28, 219 (2004).
41. M. Böyükata, E. Borges, J.C. Belchior, and J.P. Braga. J. Alloys Compd. 403, 349 (2005).
42. M. Böyükata. Physica E, 33, 182 (2006).
43. I.A. Solov'yov, A.V. Solov'yov, W. Greiner, A. Koshelev, and A. Shutovich. Phys. Rev. Lett. 90, 053401 (2003).
44. M.A. Pariseau, E. Suzuki, and J. Overend. J.Chem. Phys. 42, 2335 (1965).
45. F. Calvo and E. Yurtsever. Phys. Rev. B, 70, 045423 (2004).
46. K. Nishio, J. Koga, T. Yamaguchi, and F. Yonezawa. Phys. Rev. B, 69, 214201 (2004).
47. J. Zúñiga, A. Bastida, A. Requena, N. Halberstadt, and J.A. Beswick. J. Chem. Phys. 98, 1007 (1993)
48. L. Boltzmann. Lectures on gas theory. Dover Publications, New York. 1995.
49. R.M. Lynden-Bell and A.J. Stone. Molec. Sim. 3, 271 (1989).