Ab initio calculation on fullerene C32 and its derivatives

Fullerene Science and Technology

Volumn 5, Issue 1, 1997, Pages 111-126

  Lin, Menghai ^a,b   Chiu, Ying Nan ^a,b   Lai, Shan Tao ^a   Xiao, Jimei ^a   Fu, Man Zheng ^a  

^a CATHOLIC UNIVERSITY OF AMERICA   (United States)

^b XIAMEN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CHEMICAL REACTIONS; COMPUTER SOFTWARE; DERIVATIVES; ELECTRONIC STRUCTURE; FLUORINE COMPOUNDS; GEOMETRY; HYDROGENATION;

AB INITIO CALCULATION; CLOSED SHELL GROUND STATE; EQUILIBRIUM GEOMETRY; FLUORIDE INTERACTION; HYDROGENATES; SOFTWARE PACKAGE GAMESS;

FULLERENES;

EID: 0030784022     PISSN: 1064122X     EISSN: None     Source Type: Journal    
DOI: 10.1080/15363839708011976     Document Type: Article

References (21)

1. Kroto,H.W.; Heath, J.R.; O'Brien,S.C.; Curl,R.F. and Smalley,R.E.,Nature, 1985,318,162.
2. Kratschmer,W.;Lamb,L.D.;Fostiropoulos,K.;Huffman,D.R., Nature. 1990,347,354.
3. Billups,W.E.and Ciufolini,M.A. ed.:"Buckminsterfullerenes" VCH publishers, New York, 1993.
4. Kadish,K.M. and Ruoff,R.S. ed.:"Recent advances in the chemistry and physics of fullerenes and related materials" The Electronchemical Society Inc.,New Jersey,1994.
5. Cioslowski,J.: "Electronic structure calculations on Fullerenes and their derivatives" Oxford University Press,1995.
6. Diederich,F.;Whetten,R.L.;Thilgen,C. et al., Science, 1991,254,1768.
7. Kikuchi,K.;Nakahara,N.;Wakabayashi,T.etal.,Nature,1992,357,142
8. Zhang,B.L.;Wang,C.Z.;Ho,K.M. et al. J.Chem.Phys.,1993,98,3095.
9. Feyereisen,M.;Gutowski,M.;Simons,J. and Almlof,J., J.Chem.Phys.1992,96,2926.
10. Manolopoulos,D.E.;May,J.C. and Down,S.E., Chem.Phys.Lett.,1991,181,105.
11. Gao,T.;Smalley,R.E.;Scuseria,G.E., J.Chem.Phys., 1993,99,351.
12. Kroto,H.W. Nature, 1987,329,529.
13. Feyereisen,M.;Gutowski,M.;Simons,J. and Almlof,J.,J.Chem.Phys.1992, 96,2926.
14. Schmidt,M.W.;Baldridge,K.K.;Boatz,J.A. et al., J.Comput.Chem., 1993,14,1347.
15. Chiu Y.-N.; Ganelin,P.; Jiang X.-L.; Wang B.-C.J.Mol.Struc.(Theochem), 1994,312,215.
16. Chiu,Y.-N.;Jiang,X.;Ganelin,P.;Wang,B.-C.,J.Mol.Struct.(Theochem),1995, 332,47.
17. Holloway,J.H.; Hope,E.G.; Taylor,R. et al., J.Chem.Soc.,Chem.commun.,1991,966.
18. Chiu,Y.N.; Xiao,J.; Jiang,X.; Wang,B.C.; Ganelin, P; and Wang,F.E. (to be submitted for publication)
19. Febbe,F.N.;Becker,J.Y.;Chase,D.B. et al., J.Am.Chem.Soc.,1991, 113,9900.
20. Lin,S.K.;Shiu,L.L.;Chien,K.M. et al.,J.Phys.Chem.,1995,99,105.
21. Kniaz,K.;Fischer,J.E.;Selig,H. et al. J.Am.Chem.Soc.,1993,115,6060.