Ab initio study of the AlX3⋯2H2O (X = F, Cl) and AlF3⋯3H2O complexes

Journal of Physical Chemistry A

Volumn 101, Issue 8, 1997, Pages 1555-1560

  Krossner, M ^a   Scholz, G ^a   Stosser R ^a  

^a HUMBOLDT UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CALCULATIONS; COMPUTATIONAL METHODS; ELECTRON ENERGY LEVELS; HALOGEN COMPOUNDS; HARMONIC ANALYSIS; HYDRATION; MOLECULAR VIBRATIONS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

DENSITY FUNCTIONAL THEORY; HARMONIC VIBRATIONAL FREQUENCIES; MOLECULAR INTERPRETATION; QUANTUM CHEMICAL AB INITIO CALCULATION; STEPWISE MODELING;

MOLECULAR STRUCTURE;

EID: 0031077099     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp962534l     Document Type: Article

References (24)

1. Fluoride Glasses; Comyns, A. E.; J. Wiley & Sons: Chichester, 1989.
2. (a) Menz, D.-H.; Mensing, Ch.; Hönle, W.; v. Schnering, H. G. Z. Anorg. Allg. Chem. 1992, 611, 107.
3. (b) Scholz, G.; Stösser, R.; Sebastian, S.; Kemnitz, E.; Bartoll, J. J. Phys. Chem. Solids, submitted.
4. Scholz, G.; Stösser, R.; Bartoll, J. J. Phys. Chem. 1996, 100, 6518.
5. Ball, D. W. J. Phys. Chem. 1995, 99, 12786.
6. Rabeneck, H.; Schäfer, H. Z. Anorg. Allg. Chem. 1973, 395, 69.
7. Hoffmann, S. Diploma Thesis, Humboldt-Universität zu Berlin, 1996.
8. (a) Hehre, W. J.; Radom, L.; v. R. Schleyer, P.; Pople, J. A. Ab initio molecular orbital theory; Wiley: New York, 1986.
9. (b) Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
10. Clark, T.; Chandrashekar, J.; Spitznagel, G. W.; Schleyer, v. R. P. J. Comput. Chem. 1983, 4, 294.
11. (a) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
12. (b) McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
13. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
14. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
15. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; 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. J. P.; Pople, J. A. GAUSSIAN 92, Revision C; Gaussian Inc.: Pittsburgh, PA, 1992.
16. 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.; 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. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94, Revision B.3; Gaussian, Inc.: Pittsburgh PA, 1995.
17. Krossner, M.; Sauer, J. J. Phys. Chem. 1996, 100, 6199.
18. Hargittai, M.; Kolonits, M.; tremmel, J.; Fourquet, J.-L.; Ferey, G. Struct. Chem. 1989, 1, 75.
19. Nakamoto, K. Infrared and Raman Spectra of Inorganic and Coordination Compounds; John Wiley & Sons: New York, 1978; Vol. 3.
20. (a) Ystenes, B. K.; Ystenes, M.; Scholz, G. Spectrochim. Acta, Part A 1995, 51, 2481.
21. (b) Scholz, G.; Schöffel, K.; Jensen, V. A.; Bache, O.; Ystenes, M. Chem. Phys. Lett. 1994, 230, 196.
22. Kaldor, A.; Porter, R. F. J. Am. Chem. Soc. 1971, 93, 2140.
23. Curtiss, L. A.; Scholz, G. Chem. Phys. Lett. 1993, 205, 550.
24. Klæboe, P.; Rytter, E.; Sjøgren, C. E. J. Mol. Struct. 1984, 113, 943.