Interaction of water, methanol, and ammonia with Alx Oy-: A comparative theoretical study of Al5 O4- versus Al3 O3-

Journal of Chemical Physics

Volumn 127, Issue 15, 2007, Pages

  Das, Ujjal ^a   Raghavachari, Krishnan ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; ELECTRONIC STRUCTURE; METHANOL; MOLECULAR STRUCTURE; THERMODYNAMIC STABILITY; WATER;

REACTION PRODUCTS; WATER MOLECULES;

ALUMINUM COMPOUNDS;

EID: 39349104385     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2790012     Document Type: Article

References (28)

1. S. Gowtham, K. C. Lau, M. Deshpande, R. Pandey, A. K. Gianotto, and G. S. Groenewold, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp038040n 108, 5081 (2004).
2. A. Martinez, F. J. Tenorio, and J. V. Ortiz, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0224970 107, 2589 (2003).
3. A. Martinez, F. J. Tenorio, and J. V. Ortiz, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp011763r 105, 8787 (2001).
4. A. Martinez, F. J. Tenorio, and J. V. Ortiz, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0127364 105, 11291 (2001).
5. C. Chang, A. B. C. Patzer, E. Sedlmayr, T. Steinke, and D. Sulzle, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(00)00579-0 324, 108 (2000).
6. T. K. Ghanty and E. R. Davidson, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp984555g 103, 2867 (1999).
7. E. F. Archibong and A. St-Amant, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp983695n 103, 1109 (1999).
8. H. B. Wu, X. Li, X. B. Wang, C. F. Ding, and L. S. Wang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476583 109, 449 (1998).
9. S. R. Desai, H. B. Wu, C. M. Rohlfing, and L. S. Wang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.474085 106, 1309 (1997).
10. A. I. Boldyrev and P. V. Schleyer, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00024a003 113, 9045 (1991).
11. U. Das, K. Raghavachari, and C. C. Jarrold, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1828043 122, 014313 (2005).
12. F. A. Akin and C. C. Jarrold, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1529176 118, 1773 (2003).
13. G. Meloni, M. J. Ferguson, and D. M. Neumark, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b308119b 5, 4073 (2003).
14. A. Martinez, L. E. Sansores, R. Salcedo, F. J. Tenorio, and J. V. Ortiz, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0213102 106, 10630 (2002).
15. T. K. Ghanty and E. R. Davidson, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp9925839 103, 8985 (1999).
16. F. J. Tenorio, I. Murray, A. Martinez, K. J. Klabunde, and J. V. Ortiz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1689648 120, 7955 (2004).
17. F. A. Akin and C. C. Jarrold, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1687322 120, 8698 (2004).
18. F. A. Akin and C. C. Jarrold, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1553466 118, 5841 (2003).
19. A. Guevara-Garcia, A. Martinez, and J. V. Ortiz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2409293 126, 024309 (2007).
20. R. B. Wyrwas, C. C. Jarrold, U. Das, and K. Raghavachari, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2206583 124, 201101 (2006).
21. A. Guevara-Garcia, A. Martinez, and J. V. Ortiz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1926279 122, 214309 (2005).
22. U. Das and K. Raghavachari, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2150813 124, 021101 (2006).
23. M. J. Frisch, G. W. Trucks, and H. B. Schlegel, GAUSSIAN 03, Revision B.05, Gaussian Inc., Pittsburgh, PA, 2003.
24. A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
25. C. T. Lee, W. T. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988).
26. H. P. Hratchian and H. B. Schlegel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1724823 120, 9918 (2004).
27. S. B. Boys and F. J. Bernardi, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977000101561 19, 553 (1970).
28. C. Jarrold (private communication).