Theoretical study of the insertion reactions of aluminum with H2O, NH3, HCl, and Cl2

Journal of Physical Chemistry A

Volumn 102, Issue 6, 1998, Pages 1005-1017

  Fängström, Torbjörn ^a   Lunell, Sten ^a   Kasai, Paul H ^b   Eriksson, Leif A ^c  

^a UPPSALA UNIVERSITY   (Sweden)

^b IBM ALMADEN RESEARCH CENTER   (United States)

^c STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; CALCULATIONS; CHLORINATION; CHLORINE; ELECTRON SPIN RESONANCE SPECTROSCOPY; ELECTRONIC DENSITY OF STATES; HYDROLYSIS;

INSERTION REACTIONS; POTENTIAL ENERGY SURFACE;

ALUMINUM;

EID: 0032484767     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp972859h     Document Type: Article

References (45)

1. Sakai, S. J. Phys. Chem. 1992, 96, 8369.
2. Sakai, S. J. Phys. Chem. 1993, 97, 8917.
3. Cramer, C. J. J. Mol. Struct. (THEOCHEM) 1991, 235, 243.
4. Joly, H. A.; Howard, J. A.; Tomietto, M.; Tse, J. S. J. Chem. Soc., Faraday Trans. 1994, 90, 3145.
5. Knight, L. B., Jr.; Gregory, B.; Cleveland, J.; Arrington, C. A. Chem. Phys. Lett. 1993, 204, 168.
6. Köppe, R.; Kasai, P. H. J. Am. Chem. Soc. 1996, 118, 135.
7. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Pople, J. A. Gaussian 92/DFT, Revision G.3; Gaussian, Inc.: Pittsburgh, PA, 1993.
8. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision B.2; Gaussian, Inc.: Pittsburgh, PA, 1995.
9. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
10. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
11. Slater, J. C. Quantum Theory of Molecular and Solids Vol 4: The Self-Consistent Field for Molecular and Solids; McGraw-Hill: New York, 1974.
12. Fock, V. Z. Phys. 1930, 61, 126.
13. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
14. Wilk, L.; Vosko, S. H.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
15. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
16. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
17. Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; Defrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
18. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
19. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
20. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. von R. J. Comput. Chem. 1983, 4, 294.
21. Gill, P. M. W.; Johnson, B. G.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1992, 197, 499.
22. Frisch, M. J.; Pople, J. A.; Binkley, J. S.; Schleyer, P. von R. J. Chem. Phys. 1984, 80, 3265.
23. Pople. J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
24. Fermi, E. Z. Phys. 1930, 60, 320.
25. Fermi, E.; Segre, E. Z. Phys. 1933, 82, 729.
26. Perdew, J. P.; Wang, Y. Phys. Rev. 1986, B33, 8800.
27. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
28. Perdew, J. P. Phys. Rev. 1986, 34, 7406.
29. Kutzelnigg, W.; Fleischer, U.; Schindler, M. NMR-Basic Principles and Progress; Springer-Verlag: Heidelberg, 1990; Vol. 23.
30. St-Amant, A.; Salahub, D. R. Chem. Phys. Lett. 1990, 169, 387.
31. St-Amant, A. Ph.D. Thesis, Université de Montréal, 1991.
32. Salahub, D. R.; Fournier, R.; Mlynarski, P.; Papai, I.; St-Amant, A.; Ushio, J. In Density Functional Methods in Chemistry; Labanowskj, J., Andzelm, J., Eds.; Springer: New York, 1991.
33. Daul, C.; Goursot, A.; Salahub, D. R. In Grid Methods in Atomic and Molecular Quantum Calculations; Cerjan, C., Ed.; Nato ASI C142; 1993; Vol. 23.
34. Kasai, P. H.; Hedaya, E.; Whipple, E. B. J. Am. Chem. Soc. 1969, 91, 4364.
35. Kasai, P. H.; Amer, J. J. Am. Chem. Soc. 1972, 94, 5950.
36. Kasai, P. H.; Jones, P. M. J. Am. Chem. Soc. 1985, 107, 813.
37. Kurtz, H. A.; Jordan, D. J. J. Am. Chem. Soc. 1980, 102, 1178.
38. Sakai, S.; Jordan, K. D. Chem. Phys. Lett. 1986, 130, 103.
39. Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
40. Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523.
41. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
42. Howard, J. A.; Joly, H. A.; Edwards, P. P.; Singer, R. J.; Logan, D. E. J. Am. Chem. Soc. 1992, 114, 474.
43. Basch, H.; Hoz, S. J. Phys. Chem. A 1997, 101, 4416.
44. Durant, J. L. Chem. Phys. Lett. 1996, 256, 595.
45. Fängström, T.; Eriksson, L. A.; Lunell, S. J. Phys. Chem. A 1997, 101, 4814.