Ab initio study of BF3+(HF)1-7 clusters

Chemical Physics Letters

Volumn 308, Issue 3-4, 1999, Pages 235-241

  Kim, Dongsup ^a   Klein, Michael L ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001060372     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(99)00613-2     Document Type: Article

References (24)

1. G.A. Olah, G.K. Surya Prahkash, J. Sommer, Superacids, Wiley, New York, 1985.
2. T.A. O'Donnell, Superacids and Acidic Melts as Inorganic Chemical Reaction Media, VCH, New York, 1993.
3. Olah G.A., Brude M.R., Husain E.H. Fuel. 63:1984;1130.
4. Korai Y., Nakamura M., Mochida I. Carbon. 29:1991;561.
5. G.A. Olah, US Patent application filed.
6. G.A. Olah, Friedel-Crafts Chemistry, Wiley, New York, 1973.
7. Phillips J.A., Canagaratna M., Goodfriend H., Grushow A., Almlöf J., Leopold K.R. J. Am. Chem. Soc. 117:1995;12549.
8. Leopold K.R., Canagaratna M., Phillips J.A. Acc. Chem. Res. 30:1997;57.
9. Hohenberg P., Kohn W. Phys. Rev. B. 136:1964;864.
10. Kohn W., Sham L.J. Phys. Rev. A. 140:1965;1133.
11. Car R., Parrinello M. Phys. Rev. Lett. 55:1985;2471.
12. Trouiller N., Martins J.L. Phys. Rev. B. 43:1991;1993.
13. Kleinman L., Bylander D.M. Phys Rev. Lett. 48:1982;1425.
14. Becke A.D. Phys Rev. A. 38:1988;3098.
15. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
16. CPMD Version 3.0, written by J. Hutter and the group of numerical intensive computing at IBM Zürich Research Laboratory and the group of M. Parrinello at MPI in Stuttgart.
17. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian94, Revision C.3, Gaussian, Inc., Pittsburgh, PA, 1995.
18. D.W. Sharp, Advances in Fluorine Chemistry, vol. 1, Academic Press, New York, 1960.
19. Hankinson D.J., Almlöf J., Leopold K.R. J. Phys. Chem. 100:1996;6904.
20. Kristyán S., Pulay P. Chem. Phys. Lett. 229:1994;175.
21. Péréz-Jordá J.M., Becke A.D. Chem. Phys. Lett. 233:1995;134.
22. Burkhardt A., Wedig U., Scholz G., Menz D. Chem. Phys. Lett. 182:1991;556.
23. Scholz G., Stösser R. J. Fluorine Chem. 86:1997;131.
24. Röthlisberger U., Parrinello M. J. Chem. Phys. 106:1997;4658.