Theoretical insights into PF6- and its alkali metal ion pairs: Geometries and vibrational frequencies

Electrochimica Acta

Volumn 50, Issue 20, 2005, Pages 4196-4201

  Xuan, Xiaopeng ^a,b   Wang, Jianji ^a   Wang, Hanqing ^b  

^a HENAN NORMAL UNIVERSITY   (China)

^b LANZHOU INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

Ab initio calculation; Hexafluorophosphate; Ion pair; Vibrational frequency

Indexed keywords

CESIUM COMPOUNDS; ELECTROLYTES; LITHIUM BATTERIES; LITHIUM COMPOUNDS; NATURAL FREQUENCIES; POSITIVE IONS; POTASSIUM COMPOUNDS; RUBIDIUM COMPOUNDS; SODIUM COMPOUNDS; VISCOSITY;

AB IOITIO CALCULATION; ELECTROLYTIC SOLUTIONS; HEXAFLUOROPHOSPHATE; ION PAIRS; VIBRATIONAL FREQUENCY;

NEGATIVE IONS;

EID: 21644481245     PISSN: 00134686     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.electacta.2005.01.045     Document Type: Article

References (26)

1. W.A. Schalkwijk, and B. Scrosati Advances in Lithium-Ion Batteries 2002 Kluwer Academic/Plenum Publishers New York
2. D.W. James, and P.G. Cuter Aust. J. Chem. 39 1986 149
3. D. Battisti, G.A. Nazri, B. Klassen, and R. Aroca J. Phys. Chem. 97 1993 5826
4. J.M. Alia, H.G.M. Edwards, and J. Moore J. Chem. Soc. Faraday Trans. 92 1996 4199
5. P. Johansson, J. Tegenfeldt, and J. Lindgren J. Phys. Chem. 102A 1998 4660
6. X. Xuan, H. Zhang, J. Wang, and H. Wang J. Phys. Chem. 108A 2004 7513
7. X. Xuan, J. Wang, J. Tang, G. Qu, and J. Lu Spectrochim. Acta 56A 2000 3131
8. J.M. Alia, and H.G.M. Edwards J. Soln. Chem. 29 2000 781
9. A. Chagnes, B. Carre, P. Willmann, and D. Lemordant J. Power Sources 109 2002 203
10. M. Ue J. Electrochem. Soc. 141 1994 3336
11. H. Tsunekawa, A. Narumi, M. Sano, A. Hiwara, M. Fujita, and H. Yokoyama J. Phys. Chem. 107B 2003 10962
12. B. Klassen, R. Aroca, and G.A. Nazri J. Phys. Chem. 100 1996 9334
13. J.S. Francisco, and I.H. Willams J. Phys. Chem. 94 1990 8522
14. W. Huang, R. Frech, and R.A. Wheeler J. Phys. Chem. 98 1994 100
15. R. Aroca, M. Nazri, G.A. Nazri, A.J. Camargo, and M. Trsic J. Soln. Chem. 29 2000 1047
16. P. Johansson, and P. Jacobsson J. Phys. Chem. 105A 2001 8504
17. P. Johansson, and P. Jacobsson Electrochim. Acta 46 2001 1545
18. P. Johansson, S.P. Gejji, J. Tegenfeldt, and J. Lindgren Electrochim. Acta 43 1998 1375
19. N. Katayama, T. Kawamura, Y. Baba, and J. Yamaki J. Power Sources 29 2000 1047
20. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98 (version A.11.4), Gaussian, Inc., Pittsburgh PA, 2002.
21. Y. Wang, L.D. Calvert, and S.K. Brownstein Acta Cryst. B36 1980 1523
22. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299
23. L. Ducasse, M. Dussauze, J. Grondin, J.C. Lassegues, C. Naudin, and L. Servant Phys. Chem. Chem. Phys. 5 2003 567
24. O. Borodin, G.D. Smith, and R.L. Jaffe J. Comput. Chem. 22 2001 641
25. I.S. Perelygin, M.A. Klimchuk, L.V. Rabchuk, and L.V. Chaukina Russ. J. Phys. Chem. (Engl. Transl.) 68 1994 44
26. K. Kitashita, R. Hagiwara, Y. Ito, and O. Tamada J. Fluorine Chem. 101 2001 173