Ab initio studies of stationary points of the Al2O3 molecule

European Physical Journal D

Volumn 2, Issue 1, 1998, Pages 57-62

  Chang, Ch ^a   Patzer, A B C ^a   Sedlmayr, E ^a   Sulzle D ^b  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^b BAYER PHARMA AG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINA; CALCULATIONS; HARTREE APPROXIMATION; PHOTOELECTRON SPECTROSCOPY;

AB INITIO INVESTIGATION; AB INITIO STUDY; BASIS SETS; ENERGY RANGES; HARTREE-FOCK; HIGH SPIN STATE; MOLECULAR SYSTEMS; SECOND ORDERS; STATIONARY POINTS; TRIPLET STATE;

ALUMINUM OXIDE;

EID: 0002059555     PISSN: 14346060     EISSN: None     Source Type: Journal    
DOI: 10.1007/s100530050111     Document Type: Article

References (45)

1. V.G. Solomonik, V.V. Sliznev, Russ. J. Inorg. Chem. 32, 788 (1987).
2. A.V. Nemukhin, F. Weinhold, J. Chem. Phys. 97, 3420 (1992).
3. L. Andrews, T.R. Burkholder, J.T. Yustein, J. Phys. Chem. 96, 10182 (1992).
4. S.R. Desai, H. Wu, C.M. Rohlfing, L.S. Wang, J. Chem. Phys. 106, 1309 (1997).
5. E.G. Wolff, C.B. Alcock, Trans. Brit. Ceram. Soc. 61, 667 (1962).
6. C.B. Alcock, M. Peleg, Trans. Brit. Ceram. Soc. 66, 217 (1967).
7. H. Yanagida, F.A. Kröger, J. Am. Ceram. Soc. 51, 700 (1968).
8. V.E. Henrich, P.A. Cox, The Surface Science of Metal Oxides (Cambridge University Press, New York, 1994).
9. R.P. Burns, J. Chem. Phys. 44, 3307 (1966).
10. D.L. Hildenbrand, Chem. Phys. Lett. 20, 127 (1973).
11. S. Sonchik, L. Andrews, K.D. Carlson, J. Phys. Chem. 87, 2004 (1983).
12. I.L. Rozhanskii, G.V. Chertikhin, L.V. Serebrennikov, V. F. Shevelkov, Russ. J. Phys. Chem. 62, 1215 (1988).
13. I.L. Rozhanskii, L.V. Serebrennikov, A.F. Shevelkov, Russ. J. Phys. Chem. 64, 276 (1990).
14. T.S. Zyubina, Russ. J. Inorg. Chem. 30, 1097 (1985).
15. V.G. Solomonik, I.G. Sazonova, Russ. J. Inorg. Chem. 30, 1100 (1985).
16. J.M. Dyke, M. Feher, M.P. Hastings, A. Morris, A.J. Paul, Mol. Phys. 58, 161 (1986).
17. J. Rubio, J.M. Ricart, F. Illas, J. Comp. Chem. 9, 836 (1988).
18. J. Masip, A. Clotet, J.M. Ricart, F. Illas, J. Rubio, Chem. Phys. Lett. 144, 373 (1988).
19. P. Joyes, Les agrégats inorganiques élémentaires (Les Éditions de Physique, Les Ulis, 1990, in French).
20. A.I. Boldyrev, P.v.R. Schleyer, J. Am. Chem. Soc. 113, 9045 (1991).
21. L. Bencivenni, M. Pelino, F. Ramondo, J. Mol. Struct. 253, 109 (1992).
22. A.V. Nemukhin, J. Almlöf, J. Mol. Struct. 253, 101 (1992).
23. A.V. Zaitsevskii, G.V. Chertikhin, L.V. Serebrennikov, N.F. Stepanov, J. Mol. Struct. 280, 291 (1993).
24. A.V. Nemukhin, J. Mol. Struct. 315, 225 (1994).
25. E.F. Archibong, R. Sullivan, J. Phys. Chem. 99, 15830 (1995).
26. R.D. Srivastava, M. Farber, Chem. Rev. 98, 627 (1978).
27. S. Ciraci, I.P. Batra, Phys. Rev. B 28, 982 (1983).
28. I.S. Kulikov, Termodinamika Oksidov (Metallurgiya Spravochnik, Moskva, 1986, in Russian).
29. A. Petzold, J. Ulbricht, Aluminiumoxid (Deutscher Verlag für Grundstoffindustrie, Leipzig, 1991, in German).
30. M. Catti, G. Valerio, R. Dovesi, M. Causà, Phys. Rev. B 49, 14179 (1994).
31. C.W. Allen, Astrophysical Quantities (Athlone Press, London, 1973).
32. B.T. Draine, Ap. Space Sci. 65, 313 (1979).
33. T. Kozasa, H. Hasegawa, Prog. Theor. Phys. 77, 1402 (1987).
34. A.W. Irwin, Astron. Astrophys. Suppl. Ser. 74, 145 (1988).
35. E. Sedlmayr, in Interstellar Dust, IAU Symp. No. 135, edited by L.J. Allamandola, A.G.G.M. Tielens (Kluwer, Dordrecht, 1989), p. 467-477.
36. B. Begemann, J. Dorschner, Th. Henning, H. Mutschke, J. Gürtler, C. Kömpe, R. Nass, Astrophys. J. 476, 199 (1997).
37. L.R. Nittler, C.M.O.D. Alexander, X. Gao, R.M. Walker, E. Zinner, Astrophys. J. 483, 475 (1997).
38. T. Bernatowicz, E. Zinner (eds.), Astrophysical Implications of the Laboratory Study of Presolar Materials, AIP Conf. Proc. No. 402 (AIP Press, Woodbury, 1997).
39. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, B.J. Defrees, J.J.P. Stewart, J.A. Pople, Gaussian92/DFT (Gaussian Inc., Pittsburgh PA, 1992).
40. W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986) (and references therein).
41. J.B. Foresman, A.E. Frisch, Exploring Chemistry with Electronic Structure Methods (Gaussian Inc., Pittsburgh PA, 1996), p. 64.
42. M. Costes, C. Naulin, in Molecules in the Stellar Environment, Proc. IAU Coll. No. 146, edited by U.G. Jørgensen (Springer, Berlin, 1994), p. 250-264.
43. M.W. Chase Jr., C.A. Davies, J.R. Downey Jr., D.J. Frurip, R.A. McDonald, A.N. Syverud, J. Phys. Chem. Ref. Data 14 Suppl. 1, National Bureau of Standards (1985).
44. K.P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure, Vol. VI. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
45. T.U. Helgaker, J. Gauss, P. Jørgensen, J. Olsen, J. Chem. Phys. 106, 6430 (1997).