Variational resonance valence bond study on the ground state of C60 using the Heisenberg model

Journal of Chemical Physics

Volumn 109, Issue 3, 1998, Pages 873-880

  Flocke, N ^a   Schmalz, T G ^a   Klein, D J ^a  

^a TEXAS A AND M UNIVERSITY AT GALVESTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000318403     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476627     Document Type: Article

References (41)

1. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, and R. E. Smalley, Nature (London) 318, 162 (1985).
2. W. Kratschmer, L. D. Lamb, L. K. Fostiropoulos, and D. R. Huffman, Nature (London) 347, 354 (1990).
3. M. Häser, J. Almlöf, and G. E. Scuseria, Chem. Phys. Lett. 181, 497 (1991).
4. R. Pariser and R. G. Parr, J. Chem. Phys. 21, 767 (1953);
5. J. A. Pople, Trans. Faraday Soc. 42, 1375 (1953).
6. J. Hubbard, Proc. R. Soc. London, Ser. A 276, 238 (1963);
7. 281, 401 (1964).
8. E. Hückel, Z. Phys. 60, 204 (1931);
9. 72, 310 (1932);
10. 76, 628 (1932).
11. L. Pauling and G. W. Wheland, J. Chem. Phys. 1, 362 (1933);
12. L. Pauling, The Nature of the Chemical Bond (Cornell University Press, Ithaca, 1939).
13. G. W. Wheland, Resonance in Organic Chemistry (Wiley, New York, 1955).
14. G. Rumer, Göttinger Nachr., 337 (1932).
15. J. H. Van Vleck and A. Sherman, Rev. Mod. Phys. 7, 167 (1953).
16. W. Heitler and F. London, Z. Phys. 44, 455 (1927).
17. L. N. Buleavski, Zh. Eksp. Teor. Fiz. 51, 230 (1966);
18. D. J. Klein and W. A. Seitz, Phys. Rev. B 8, 2236 (1973);
19. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry (Academic, New York, 1973);
20. R. D. Poshusta and D. J. Klein, Phys. Rev. Lett. 48, 1555 (1982);
21. D. J. Klein, W. A. Seitz, M. A. Garcia-Bach, J. M. Picone, and D. C. Foyt, Int. J. Quantum Chem. 17S, 555 (1983).
22. D. N. Sheng, Z. Y. Weng, C. S. Ting, and J. M. Dong, Phys. Rev. B 49, 4279 (1994).
23. V. Y. Krivnov, I. L. Shamovsky, E. E. Tornau, and A. Rosengren, Phys. Rev. B 50, 12144 (1994).
24. N. Flocke and J. Karwowski, Phys. Rev. B 55, 8287 (1997).
25. S. A. Alexander and T. G. Schmalz, J. Am. Chem. Soc. 109, 6933 (1987).
26. M. Randić, in Valence Bond Theory and Chemical Structure, Studies in Physical and Theoretical Chemistry, edited by D. J. Klein and N. Trinajstić (Elsevier, Amsterdam, 1990), Vol. 64, p. 469.
27. N. Flocke, Comput. Phys. Commun. 106, 114 (1997).
28. E. Clar, W. Kemp, and D. G. Stewart, Tetrahedron 3, 325 (1958).
29. D. J. Klein, T. G. Schmalz, G. E. Hite, and W. A. Seitz, J. Am. Chem. Soc. 108, 1301 (1986).
30. I. L. Cooper and R. McWeeny, J. Chem. Phys. 45, 226 (1966);
31. B. T. Sutcliffe 45, 235 (1966).
32. P. O. Löwdin, Rev. Mod. Phys. 34, 520 (1962).
33. B. T. Smith, J. M. Boyle, J. J. Dongarra, B. S. Garbow, Y. Ikebe, V. C. Klema, and C. B. Moler, Matrix Eigensystems Routines-EISPACK Guide, Lecture Notes in Computer Science (Springer, Berlin, 1976), Vol. 6.
34. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).
35. N. Kosugi, J. Comput. Phys. 55, 426 (1984).
36. P. W. Fowler and D. E. Manolopoulos, An Atlas of Fullerenes, International Series of Monographs on Chemistry (Clarendon, Oxford, 1995), Vol. 30.
37. T. G. Schmalz, W. A. Seitz, D. J. Klein, and G. E. Hite, J. Am. Chem. Soc. 110, 1113 (1988).
38. T. P. Zivkovic, Int. J. Quantum Chem. 30, 591 (1986);
39. J. Mol. Struct.: THEOCHEM 139, 153 (1986).
40. See, for example, D. J. Klein, H. Zhu, R. Valenti, and M. A. Garcia-Bach, Int. J. Quantum Chem. 65, 421 (1997), and references therein.
41. D. Coffey and S. A. Trugman, Phys. Rev. Lett. 69, 176 (1992).