An ab initio study of the side chain of Nafion

Chemical Physics Letters

Volumn 389, Issue 1-3, 2004, Pages 64-67

  Okamoto, Yasuharu ^a  

^a NEC CORPORATION   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

POLYMER;

AB INITIO CALCULATION; ARTICLE; ARTIFICIAL MEMBRANE; ENERGY; EXCITATION; ION EXCHANGE; MATHEMATICAL COMPUTING; VIBRATION;

EID: 1942477514     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.03.060     Document Type: Article

References (13)

1. Roche E.J., Pineri M., Duplessix R., Levelut A.M. J. Polym. Sci. Polym. Phys. Ed. 19:1981;1.
2. Roche E.J., Pineri M., Duplessix R. J. Polym. Sci. Polym. Phys. Ed. 20:1981;107.
3. Larminie J., Dicks A. Fuel Cell Systems Explained. 2000;Wiley, New York.
4. Hobson L.J., Ozu H., Yamaguchi M., Hayase S. J. Electrochem. Soc. 148:2001;A1185.
5. Frisch M.J.et al. GAUSSIAN 03 (Revision B.05). 2003;Gaussian Inc. Pittsburgh, PA.
6. Becke A.D. J. Chem. Phys. 98:1993;1372.
7. Tomasi J., Persico M. Chem. Rev. 94:1994;2027.
8. Cances M.T., Mennucci V., Tomasi J. J. Chem. Phys. 107:1997;3032.
9. 3 + H as obtained from B3LYP/6-31++G (d,p) level of theory.
10. Wirguin C.H. Polymer. 20:1979;371.
11. The MOLSTUDIO program for evaluation purposes. Available from 〈http://www.sw.nec.co.jp/APSOFT/SX/molstudio_e/〉.
12. The specific assignment of the vibrational mode is difficult in some cases because the structure of the Nafion side chain is complicated and has no symmetry.
13. Stratmann R.E., Scuseria G.E., Frisch M.J. J. Chem. Phys. 109:1998;8218.