Structure of the Na xCl x+1 (x=1-4) clusters via ab initio genetic algorithm and photoelectron spectroscopy

Journal of Chemical Physics

Volumn 121, Issue 12, 2004, Pages 5709-5719

  Alexandrova, Anastassia N ^a   Boldyrev, Alexander I ^a   Fu, You Jun ^b,c   Yang, Xin ^b,c   Wang, Xue Bin ^b,c   Wang, Lai Sheng ^b,c  

^a UTAH STATE UNIVERSITY   (United States)

^b WASHINGTON STATE UNIVERSITY   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COULOMB INTERACTIONS; ELECTROSPRAY IONIZATION (ESI); GAS PHASE; VERTICAL ELECTRON DETACHMENT ENERGIES (VDE);

BINDING ENERGY; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; GENETIC ALGORITHMS; GREEN'S FUNCTION; IONIZATION; KINETIC ENERGY; LASER BEAMS; MASS SPECTROMETERS; MONTE CARLO METHODS; MORPHOLOGY; OPTIMIZATION; PHOTOELECTRON SPECTROSCOPY; POTENTIAL ENERGY;

SODIUM CHLORIDE;

SODIUM CHLORIDE;

ARTICLE; BIOLOGICAL MODEL; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; CRYSTALLIZATION; ELECTRON; METHODOLOGY; PHOTON; SPECTROSCOPY;

COMPUTER SIMULATION; CRYSTALLIZATION; ELECTRONS; MODELS, CHEMICAL; MODELS, GENETIC; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHOTONS; SODIUM CHLORIDE; SPECTRUM ANALYSIS;

EID: 5444230603     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1783276     Document Type: Article

References (81)

1. R. Pflaum, K. Sattler, and E. Recknagel, Chem. Phys. Lett. 138, 8 (1987).
2. R. N. Barnett, U. Landman, D. Scharf, and J. Joiner, Acc. Chem. Res. 22, 350 (1989).
3. B. I. Dunlap, J. Chem. Phys. 84, 5611 (1986).
4. K. K. Sunil and K. D. Jordan, J. Phys. Chem. 91, 1710 (1987).
5. E. C. Honea, M. L. Horner, P. Labastie, and R. L. Whetten, Phys. Rev. Lett. 63, 394 (1989).
6. C. Ochsenfeld and R. Ahlrichs, J. Chem. Phys. 97, 3487 (1992).
7. R. F. W. Bader and J. A. Platts, J. Chem. Phys. 107, 8545 (1997).
8. G. L. Gutsev and A. I. Boldyrev, Chem. Phys. Lett. 56, 277 (1981).
9. G. L. Gutsev and A. I. Boldyrev, Adv. Chem. Phys. 61, 169 (1985).
10. M. K. Scheller and L. S. Cederbaum, J. Phys. B 25, 2257 (1992).
11. M. K. Scheller and L. S. Cederbaum, J. Chem. Phys. 99, 441 (1993).
12. G. L. Gutsev, R. J. Bartlett, A. I. Boldyrev. and J. Simons, J. Chem. Phys. 107, 3867 (1997).
13. H. Hotop and W. C. Lineberger, J. Phys. Chem. Ref. Data 14, 731 (1985).
14. X.-B. Wang, C.-F. Ding, L.-S. Wang, A. I. Boldyrev, and J. Simons. J. Chem. Phys. 110, 4763 (1999).
15. T. M. Miller and W. C. Lineberger, Int. J. Mass Spectrom. Ion Processes 102, 239 (1990).
16. J. E. Campana, T. M. Barlak, R. J. Colton, J. H. DeCorpo. J. R. Wyatt, and B. I. Dunlap, Phys. Rev. Lett. 47, 1046 (1981).
17. R. Pfaum, P. Pfau, K. Sattler, and E. Recknagel, Surf. Sci. 156, 165 (1985).
18. Y. J. Twu, C. W. S. Conover, Y. A. Yang, and L. A. Bloomfieid, Phys. Rev. B 42, 5306 (1990).
19. Y. A. Yang, C. W. C. Conover, and L. A. Bloomfieid, Chem. Phys. Lett. 158, 279 (1989).
20. Y. A. Yang, P. Xia, A. L. Junkin, and L. A. Bloomfield, Phys. Rev. Lett. 66, 1205 (1991).
21. P. Xia and L. A. Bloomfieid, Phys. Rev. Lett. 72, 2577 (1994).
22. N. Yu, P. Xia, L. A. Bloomfield, and M. Fowler, J. Chem. Phys. 102, 4965 (1995).
23. D. J. Fatemi, F. K. Fatemi, and L. A. Bloomfield, Phys. Rev. B 55, 10094 (1997).
24. P. Dugourd, R. R. Hudgings, and M. F. Jarrold, Chem. Phys. Lett. 267, 186 (1997).
25. J. P. K. Doye and D. J. Wales, Phys. Rev. B 59, 2292 (1999).
26. N. G. Phillips, C. W. S. Conover, and L. A. Bloomfield, J. Chem. Phys. 94, 4980 (1991).
27. A. N. Alexandrova and A. I. Boldyrev (in press).
28. L. S. Wang, C. F. Ding, X. B. Wang, and S. E. Barlow, Rev. Sci. Instrum. 70, 1957 (1999).
29. P. Kebarle and L. Tang, Anal. Chem. 65, A972 (1993).
30. S. L. Zhou and M. Hamburger, Rapid Commun. Mass Spectrom. 10, 797 (1996).
31. D. R. Zook and A. P. Bruins, Int. J. Mass Spectrom, Ion Processes 162, 129 (1997).
32. E. D. Zhang and R. G. Cooks, Int. J. Mass. Spectrom. 195/196, 667 (2000).
33. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
34. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
35. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. fiolhais, Phys. Rev. B 46, 6671 (1992).
36. A. Schaefer, C. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
37. A. Schaefer, C. Horn, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
38. J. Cizek, Adv. Chem. Phys. 14, 35 (1969).
39. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
40. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer III, J. Chem. Phys. 89, 7382 (1988).
41. L. S. Cederbaum, J. Phys. B 8, 290 (1975).
42. J. V. Ortiz, J. Chem. Phys. 108, 1008 (1998).
43. V. G. Zakrzewski and J. V. Ortiz, Int. J. Quantum Chem. 53, 583 (1995).
44. W. von Niessen, J. Shirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
45. M. J. Frisch, G. M. Trucks, H. B. Schlegel et al., GAUSSIAN 03, revision A.l, Gaussian, Inc., Pittsburgh, PA, 2003.
46. M. J. Frisch, G. M. Trucks, H. B. Schlegel et al., GAUSSIAN 98, revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998.
47. J. H. Holland, Adaptation in Natural and Artificial Systems (The University of Michigan Press, Ann Arbor, 1975).
48. D. E. Goldberg, Genetic Algorithms in Search, Optimization, and Machine Learning (Addison-Wesley, Reading, MA, 1989).
49. L. Davis, Handbook of Genetic Algorithms (Van Nostrand Reinhold, New York, 1991).
50. J. L. Wang, G. H. Wang, and J. J. Zhao, Phys. Rev. B 66, 035418 (2002).
51. J. L. Wang, G. H. Wang, and J. J. Zhao, Phys. Rev. A 68, 013201 (2003).
52. S. K. Gregurick, M. H. Alexander, and B. Hartke, J. Chem. Phys. 104, 2684 (1996).
53. R. P. White, J. A. Niesse, and H. R. Mayne, J. Chern. Phys. 108, 2208 (1998).
54. L. M. Marim, M. R. Lemes, and A. Dal Pino, Jr., Phys. Rev. A 67, 033203 (2003).
55. K. M. Ho, A. A. Shvartsburg, B. Pan, Z. Y. Lu, C. Z. Wang, J. G. Wacker, J. L. Fye, and M. F. Jarrold, Nature (London) 392, 582 (1998).
56. W. Cai, H. Jiang, and X. Shao, J. Chem. Inf. Comput. Sci. 42, 1099 (2002).
57. D. P. Stucke, and V. H. Crespi, Nano Lett. 3, 1183 (2003).
58. R. L. Haupt and S. E. Haupt, Practical Genetic Algorithms (WileyInterscience, New York, 1998).
59. D. M. Deaven and K. M. Ho, Phys. Rev. Lett. 75, 288 (1995).
60. Y. Zairi, Phys. Rev. E 51, R2769 (1995).
61. J. R. Morris, D. M. Deaven, and K. M. Ho, Phys. Rev. B 53, R1740 (1996).
62. A. Tomasulo and M. V. Ramakrishna, J. Chem. Phys. 105, 10449 (1996).
63. J. A. Niesse and H. R. Mayne, J. Chem. Phys. 105, 4700 (1996).
64. G. M. Wang, E. Blaisten-Barojas, and A. E. Roitberg, J. Chem. Phys. 115, 3640 (2001).
65. M. Iwamatsu, J. Chem. Phys. 112, 10976 (2000).
66. S. Yoo and X. C. Zeng, J. Chem. Phys. 119, 1442 (2003).
67. F. F. Guimaraes, J. C. Belchior, R. L. Johnston, and C. Roberts, J. Chem. Phys. 116, 8327 (2002).
68. L. Hui, F. Pederiva, G. H. Wang, and B. L. Wang, J. Chem. Phys. 119, 9771 (2003).
69. S. K. Lai, P. J. Hsu, K. L. Wu, W. K. Liu, and M. Iwamatsu, J. Chem. Phys. 117, 10715 (2002).
70. V. E. Bazterra, M. B. Ferraro, and J. C. Facelli, J. Chem. Phys. 116, 5984 (2002).
71. P. Bobadovaa-Parvanova, K. A. Jackson, S. Srinivas, M. Horoi, C. Kohler, and G. Seifert, J. Chem. Phys. 116, 3576 (2002).
72. S. Darby, T. V. Mortimer-Jones, R. L. Johnston, and C. Roberts, J. Chem. Phys. 116, 1536 (2002).
73. J. M. Hammersley and D. C. Handscomb, Monte Carlo Methods (Methuen, London, 1965), Chap. 9.
74. H. Kabrede and R. Hentschke, J. Phys. Chem. B 107, 3914 (2002).
75. H. Kabrede and R. Hentschke, J. Phys. Chem. B 106, 10089 (2002).
76. M. Saunders, J. Comput. Chem. 25, 621 (2004).
77. A. I. Boldyrev (unpublished).
78. K. A. Peterson and J. Kaput (unpublished).
79. I. Anusiewicz and P. Skurski, Chem. Phys. Lett. 358, 426 (2002).
80. I. Anusiewicz, M. Sobczyk, I. Dabkowska, and P. Skurski, Chem. Phys. 171, 291 (2003).
81. M. Sobczyk, A. Sawicka, and P. Skurski, Eur. J. Inorg. Chem. 3790 (2003).