Structures and Fragmentations of Small Silicon Oxide Clusters by ab Initio Calculations

Journal of Physical Chemistry A

Volumn 107, Issue 36, 2003, Pages 6936-6943

  Lu, W C ^a   Wang, C Z ^a   Nguyen, V ^a   Schmidt, M W ^a   Gordon, M S ^a   Ho, K M ^a  

^a IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FRAGMENTATION PRODUCTS;

COMPUTATIONAL METHODS; CORRELATION METHODS; DISSOCIATION; ENERGY GAP; GROUND STATE; MOLECULAR STRUCTURE;

SILICON COMPOUNDS;

EID: 0142007238     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp027860h     Document Type: Article

References (31)

1. Holmes, D. L. Elements of Physical Geology; Ronald Press: New York, 1969.
2. Morey, G. W. The Properties of Glass, 2nd ed.; Reinhold: New York, 1954.
3. Desurvire, E. Phys. Today 1994, 47, 20.
4. Wang, N.; Tang, Y. H.; Zhang, Y. F.; Lee, C. S.; Lee, S. T. Phys. Rev. B, 1998, 58, R16024.
5. Anderson, J. S.; Ogden, J. S. J. Chem. Phys. 1969, 51, 4189.
6. Wang, L. S.; Nicholas, J. B.; Dupuis, M.; Wu, H.; Colson, S. D. Phys. Rev. Lett. 1997, 78, 4450.
7. Wang, L. S.; Desai, S. R.; Wu, H.; Nichloas, J. B. 2. Phys. D 1997, 40, 36.
8. Wang, L. S.; Wu, H.; Desai, S. R.; Fan, J.; Colson, S. D. J. Phys. Chem. 1996, 100, 8697.
9. Iraqi, M.; Goldberg, N.; Schwarz, H. J. Phys. Chem. 1993, 97, 11371.
10. Goldberg, N.; Iraqi, M.; Koch, W.; Schaltz, H. Chem. Phys. Lett. 1994, 225, 404.
11. Lafargue, P. E., Gaumet, J. J.; Muller, J. F., J. Mass Spectrom. 1996, 31, 623.
12. Chelikowsky, J. R. Phys. Rev. B 1998, 57, 3333.
13. Snyder, L. C.; Raghavachari, K. J. Chem. Phys. 1984, 80, 5076.
14. Harkless, J. A. W.; Stillinger, D. K.; Stillinger, F. H. J. Phys. Chem. 1996, 100, 1098.
15. Nayak, S. K.; Rao, B. K.; Khanna, S. N.; Jena, P. J. Chem. Phys. 1998, 109, 1245.
16. Boldyrev, A. I.; Simons, J. J. Phys. Chem. 1993, 97, 5875.
17. Sommerfeld, T.; Scheller, M. K.; Cederbaum, L. S. J. Chem. Phys. 1995, 103, 1057; 1996, 104, 1464.
18. Sommerfeld, T Scheller, M. K.; Cederbaum, L. S. J. Chem. Phys. 1995, 103, 1057; 1996, 104, 1464.
19. Chu, T. S.; Zhang, R. Q.; Cheung, J. F. J. Phys. Chem. B 2001, 105, 1705.
20. Zhang, R. Q.; Chu, T. S.; Cheung, H. F.; Wang, N.; Lee, S. T. Phys. Rev. B 2001, 64, 113304.
21. Castleman, A. W., Jr.; Bowen, K. H., Jr. J. Phys. Chem. 1996, 100, 12911.
22. 7. However, we find no structures that are lower in energy than those discussed in this paper.
23. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
24. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
25. Hariharan PC.; Pople J. A. Theor. Chim. Acta 1973, 28, 213.
26. Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1988, 153, 503.
27. th edition, edited by M. W. Chase, Jr., 1998.
28. Xu, C.; Wang, W.; Zhang, W.; Zhuang, J.; Liu, L.; Kong, L.; Zhao, Y.; Long, K. Fan, S.; Qian, Y.; Li, J. Phys. Chem. A 2000, 104, 9518.
29. Raghavachari, K.; Rohlfing, C. M. Chem. Phys. Lett. 1988, 143, 428.
30. Brewer L.; Edwards, R. K. J. Phys. Chem. 1954, 58, 351.
31. Porter, R. F.; Chupka, W. A.; Inghram, M. G. J. Chem. Phys. 1955, 23, 216.