An approach based on genetic algorithms and DFT for studying clusters: (H2O)n (2 {less-than or slanted equal to} n {less-than or slanted equal to} 13) cluster analysis

Chemical Physics

Volumn 323, Issue 2-3, 2006, Pages 553-562

  de Abreu e Silva, Elcio Sabato ^a   Duarte, Hélio Anderson ^a   Belchior, Jadson Cláudio ^a  

^a FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

Author keywords

Density functional; DFT; Empirical potentials; Genetic algorithm; Molecular cluster; Optimization; PBE; ST2; TIP3P; TIP4P; TIP5P; Water

Indexed keywords

EID: 33646596623     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2005.10.034     Document Type: Article

References (63)

1. Dyke T.R., Mack K.M., and Muenter J.S. J. Chem. Phys. 66 (1977) 498
2. Scheiner S. Annu. Rev. Phys. Chem. 45 (1994) 23
3. Loeser J.G., Schuttenmaer C.A., Cohen R.C., Elrod M.J., Steyery D.W., Saykally R.J., Bumgarner R.E., and Blake G.A. J. Chem. Phys. 97 (1992) 4727
4. Pugliano N., and Saykally R.J. J. Chem. Phys. 96 (1992) 1832
5. Liu K., Cruzan J.D., and Saykally R.J. Science 271 (1996) 929
6. Del Bene J.E., and Pople J.A. J. Chem. Phys. 52 (1970) 4858
7. Xantheas S.S. J. Chem. Phys. 100 (1994) 7523
8. Xantheas S.S. J. Chem. Phys. 102 (1995) 4505
9. Xantheas S.S., and Dunning T.H. J. Chem. Phys. 98 (1993) 8037
10. Schutz M., Burgi T., Leutwyler S., and Burgi H.B. J. Chem. Phys. 99 (1993) 5228
11. Fowler J.E., and Schaefer H.F. J. Am. Chem. Soc. 117 (1995) 446
12. Wales D.J. J. Am. Chem. Soc. 115 (1993) 11180
13. Walsh T.R., and Wales D.J. J. Chem. Soc. Faraday Trans. 92 (1996) 2505
14. Gregory J.K., and Clary D.C. J. Chem. Phys. 102 (1995) 7817
15. Gregory J.K., and Clary D.C. J. Chem. Phys. 103 (1995) 8924
16. Klopper W., and Schutz M. Chem. Phys. Lett. 237 (1995) 536
17. van Duijneveldt-van de Rijdt J.G.C.M., and van Duijneveldt F.B. Chem. Phys. Lett. 237 (1995) 560
18. Burgi T., Graf S., Leutwyler S., and Klopper W. J. Chem. Phys. 103 (1995) 1077
19. Braunstein P., Oro L.A., and Raithby P.R. Metal Clusters in Chemistry (1999), Wiley, New York
20. Johnston R.L. Struct. Bonding 87 (1997) 1
21. Kim J., and Kim K.S. J. Chem. Phys. 109 (1998) 5886
22. Maheshwary S., Patel N., Sathyamurthy N., Kulkarni A.D., and Gadre S.R. J. Phys. Chem. A 105 (2001) 10525
23. Dunn M.E., Pokon E.K., and Shields G.C. J. Am. Chem. Soc. 126 (2004) 2647
24. Cleri F., and Rosato V. Phys. Rev. B 48 (1993) 22
25. Cox H., Johnston R.L., and Murrell J.N. J. Solid State Chem. 145 (1999) 517
26. Jorgensen W.L. J. Am. Chem. Soc. 103 (1981) 335
27. Wales D.J., and Scheraga H.A. Science 285 (1999) 1368
28. Doye J.P.K., Wales D.J., and Berry R.S. J. Chem. Phys. 103 (1995) 4234
29. Roberts C., Johnston R.L., and Wilson N.T. Theor. Chem. Acc. 104 (2000) 123
30. Hartke B. Z. Phys. Chem. 214 (2000) 1251
31. Darby S., Mortimer-Jones T.V., Johnston R.L., and Roberts C. J. Chem. Phys. 116 (2002) 1536
32. Guimaraes F.F., Belchior J.C., Johnston R.L., and Roberts C. J. Chem. Phys. 116 (2002) 8327
33. Wales D.J., and Hodges M.P. Chem. Phys. Lett. 286 (1998) 65
34. Niesse J.A., and Mayne H.R. J. Comput. Chem. 18 (1997) 1233
35. A.M. Köster, R. Flores, G. Geudtner, A. Goursot, T. Heine, S. Patchkovskii, J.U. Reveles, A. Vela, D.R. Salalhub, deMon 2003, NRC Ottawa, Canada.
36. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
37. Tao J., and Perdew J.P. J. Chem. Phys. 122 (2005) 114102
38. Schulz F., and Hartke B. Phys. Chem. Chem. Phys. 5 (2003) 5021
39. Hartke B. Phys. Chem. Chem. Phys. 5 (2003) 275
40. Mahoney M.W., and Jorgensen W.L. J. Chem. Phys. 112 (2000) 8910
41. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., and Klein M.L. J. Chem. Phys. 79 (1983) 926
42. Stillinger F.H., and Rahman A. J. Chem. Phys. 60 (1974) 1545
43. Liu K., Brown M.G., Carter C., Saykally R.J., Gregory J.K., and Clary D.C. Nature 381 (1996) 501
44. C. Zhu, R.H. Byrd, P. Lu, J. Nocedal, Northwestern University, EECS Tech. Rep. NAM 12, 1995.
45. Niesse J.A., and Mayne H.R. J. Chem. Phys. 105 (1996) 4700
46. Niesse J.A., and Mayne H.R. Chem. Phys. Lett. 265 (1996) 576
47. Park S.K., and Miller K.W. Commun. ACM 31 (1988) 1192
48. Broyden C.G. J. Inst. Math. Appl. 6 (1970) 76
49. J. Inst. Math. Appl. 6 (1970) 222
50. Fletcher R. Comput. J. 13 (1970) 317
51. Goldfarb D. Math. Comp. 24 (1970) 23
52. Shanno D.F. Math. Comp. 24 (1970) 647
53. Shäfer A., Horn H., and Ahlrichs R. J. Chem. Phys. 97 (1992) 2571
54. Krack M., and Köster A.M. J. Chem. Phys. 108 (1998) 3226
55. Köster A.M., Flores-Moreno R., and Reveles J.U. J. Chem. Phys. 121 (2004) 681
56. Gregory J.K., and Clary D.C. J. Phys. Chem. 100 (1996) 18014
57. Kim K.S., Jordan K.D., and Zwier T.S. J. Am. Chem. Soc. 116 (1994) 11568
58. Lee C., Chen H., and Fitzgerald G. J. Chem. Phys. 101 (1994) 4472
59. Mhim B.J., Kim J., Lee S., Lee J.Y., and Kim K.S. J. Chem. Phys. 100 (1994) 4484
60. Kryachko E.S. Int. J. Quantum Chem. 70 (1998) 831
61. Liu K., Brown M.G., Cruzan J.D., and Saykally R.J. J. Phys. Chem. A 101 (1997) 8995
62. Xantheas S.S., Burnham C.J., and Harrison R.J. J. Chem. Phys. 116 (2002) 1493
63. Sadlej J., Buch V., Kazimirski J.K., and Buck U. J. Phys. Chem. A 103 (1999) 4933