The solvation of two electrons in the gaseous clusters of Na -(NH 3) n and Li -(NH 3) n

Journal of Chemical Physics

Volumn 136, Issue 12, 2012, Pages

  Zhang, Han ^a   Liu, Zhi Feng ^a  

^a CHINESE UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALI CATIONS; AMMONIA CLUSTERS; AMMONIA MOLECULES; ANIONIC CLUSTERS; FIRST-PRINCIPLES CALCULATION; MOLECULAR MODELS; SOLVATED ELECTRON; TRIPLET STATE;

AMMONIA; MOLECULAR MODELING;

ELECTRONS;

EID: 84859534694     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3697968     Document Type: Article

References (60)

1. J. Jortner, S. A. Rice, and E. G. Wilson, in Metal-Ammonia Solutions, edited by, G. Lepoutre, and, M. J. Sienko, (Benjamin, New York, 1964).
2. J. C. Thompson, Electrons in Liquid Ammonia (Oxford University, London, 1976).
3. Physics and Chemistry of Electrons and Ions in Condensed Matter, edited by, J. Acrivos, (Reidel, New York, 1984).
4. E. Zurek, P. P. Edwards, and R. Hoffmann, Angew. Chem., Int. Ed. 48, 8198 (2009). 10.1002/anie.200900373
5. N. F. Mott, J. Phys. Chem. 79, 2915 (1975). 10.1021/j100593a021
6. Z. H. Deng, G. J. Martyna, and M. L. Klein, Phys. Rev. Lett. 68, 2496 (1992). 10.1103/PhysRevLett.68.2496
7. G. J. Martyna, Z. H. Deng, and M. L. Klein, J. Chem. Phys. 98, 555 (1993). 10.1063/1.464650
8. M. Mott, Metal-Insulator Transition (Taylor Francis, New York, 1990).
9. J. Jortner and M. H. Cohen, Phys. Rev. B 13, 1548 (1976). 10.1103/PhysRevB.13.1548
10. K. Rapcewicz and N. W. Ashcroft, Phys. Rev. B 44, 4032 (1991). 10.1103/PhysRevB.44.4032
11. M. Sprik, R. W. Impey, and M. L. Klein, Phys. Rev. Lett. 56, 2326 (1986). 10.1103/PhysRevLett.56.2326
12. A. Chandra and D. Marx, Angew. Chem., Int. Ed. 46, 3676 (2007). 10.1002/anie.200604431 (Pubitemid 46981246)
13. I. V. Hertel, C. Huglin, C. Nitsch, and C. P. Schulz, Phys. Rev. Lett. 67, 1767 (1991). 10.1103/PhysRevLett.67.1767
14. F. Misaizu, K. Tsukamoto, M. Sanekata, and K. Fuke, Chem. Phys. Lett. 188, 241 (1992). 10.1016/0009-2614(92)90016-G
15. R. Takasu, F. Misaizu, K. Hashimoto, and K. Fuke, J. Phys. Chem. A 101, 3078 (1997). 10.1021/jp9629654
16. C. Steinbach and U. Buck, J. Chem. Phys. 122, 134301 (2005). 10.1063/1.1863934 (Pubitemid 41237216)
17. C. Steinbach and U. Buck, Phys. Chem. Chem. Phys. 7, 986 (2005). 10.1039/b419325n (Pubitemid 40395655)
18. R. N. Barnett and U. Landman, Phys. Rev. Lett. 70, 1775 (1993). 10.1103/PhysRevLett.70.1775
19. K. Hashimoto and K. Morokuma, J. Am. Chem. Soc. 116, 11436 (1994). 10.1021/ja00104a024
20. K. Hashimoto and K. Morokuma, J. Am. Chem. Soc. 117, 4151 (1995). 10.1021/ja00119a032
21. K. Hashimoto and T. Kamimoto, J. Am. Chem. Soc. 120, 3560 (1998). 10.1021/ja972726+ (Pubitemid 28218429)
22. T. Tsurusawa and S. Iwata, J. Phys. Chem. A 103, 6134 (1999). 10.1021/jp990621i
23. T. Tsurusawa and S. Iwata, J. Chem. Phys. 112, 5705 (2000). 10.1063/1.481144
24. B. Gao and Z. F. Liu, J. Chem. Phys. 126, 084501 (2007). 10.1063/1.2464109 (Pubitemid 46355615)
25. K. Hashimoto and K. Daigoku, Phys. Chem. Chem. Phys. 11, 9391 (2009). 10.1039/b907766a
26. K. Hashimoto and K. Daigoku, Chem. Phys. Lett. 469, 62 (2009). 10.1016/j.cplett.2008.12.079
27. Y. Ferro, A. Allouche, and V. Kempter, J. Chem. Phys. 120, 8683 (2004). 10.1063/1.1690238
28. U. Buck, I. Dauster, B. Gao, and Z. F. Liu, J. Phys. Chem. A 111, 12355 (2007). 10.1021/jp075717o
29. R. M. Forck, J. Chem. Phys. 132, 221102 (2010). 10.1063/1.3439393
30. H. T. Liu, J. P. Muller, N. Zhavoronkov, C. P. Schulz, and I. Hertel, J. Phys. Chem. A 114, 1508 (2010). 10.1021/jp907835z
31. R. Takasu, K. Hashimoto, and K. Fuke, Chem. Phys. Lett. 258, 94 (1996). 10.1016/0009-2614(96)00619-7
32. R. Takasu, J. Electron Spectrosc. Relat. Phenom. 106, 127 (2000). 10.1016/S0368-2048(99)00071-7
33. K. Hashimoto, T. Kamimoto, and K. Fuke, Chem. Phys. Lett. 266, 7 (1997). 10.1016/S0009-2614(96)01502-3
34. K. Hashimoto, T. Kamimoto, N. Miura, R. Okuda, and K. Daigoku, J. Chem. Phys. 113, 9540 (2000). 10.1063/1.1321312 (Pubitemid 32085132)
35. K. Hashimoto, T. Kamimoto, and K. Daigoku, J. Phys. Chem. A 104, 3299 (2000). 10.1021/jp992525n
36. K. Hashimoto, K. Daigoku, T. Kamimoto, and T. Shimosato, Internet Electron. J. Mol. Des. 1, 503 (2002);
37. also see (http://www.biochempress.com/av01-0503.html, CODEN IEJMAT, ISSN 1538-6414).
38. H. H. Ritze, Chem. Phys. Lett. 275, 399 (1997). 10.1016/S0009-2614(97) 00776-8
39. H. Zhang and Z. F. Liu, J. Chem. Phys. 135, 064309 (2011). 10.1063/1.3622562
40. H. P. Kaukonen, R. N. Barnett, and U. Landman, J. Chem. Phys. 97, 1365 (1992). 10.1063/1.463263
41. R. N. Barnett, R. Giniger, O. Cheshnovsky, and U. Landman, J. Phys. Chem. A 115, 7378 (2011). 10.1021/jp201560n
42. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). 10.1103/PhysRevLett.55.2471
43. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992). 10.1103/RevModPhys.64.1045
44. M. L. Cohen, Phys. Rep. 110, 293 (1984). 10.1016/0370-1573(84)90192-3
45. M. E. Tuckeman, P. J. Ungar, T. Vonrosenvinge, and M. L. Klein, J. Phys. Chem. 100, 12878 (1996). 10.1021/jp960480+
46. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
47. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994). 10.1103/PhysRevB.49.14251
48. G. Kresse and J. Furthmller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
49. G. Kresse and J. Furthmller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
50. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
51. J. P. Perdew, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46.6671
52. S. Nosé, J. Chem. Phys. 81, 511 (1984). 10.1063/1.447334
53. W. Hoover, Phys. Rev. A 31, 1695 (1985). 10.1103/PhysRevA.31.1695
54. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision A.1, Gaussian, Inc., Pittsburgh, PA, 2003.
55. K. W. Chan, C. K. Siu, S. Y. Wong, and Z. F. Liu, J. Chem. Phys. 123, 124313 (2005). 10.1063/1.2035076 (Pubitemid 41407784)
56. A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. 88, 899 (1988). 10.1021/cr00088a005
57. S. Simon, M. Duran, and J. J. Dannenberg, J. Chem. Phys 105, 11024 (1996). 10.1063/1.472902
58. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
59. n.
60. J. Simons and M. Gutowski, Chem. Rev. 91, 669 (1991). 10.1021/cr00005a002