Complete bond force fields for trivalent and deltahedral cages: Group theory and applications to cubane, closo-dodecaborane, and buckminsterfullerene

Journal of Physical Chemistry A

Volumn 105, Issue 36, 2001, Pages 8284-8295

  Ceulemans, Arnout ^a   Titeca, Bruno C ^c   Chibotaru, Liviu F ^a   Vos, Ingrid ^a   Fowler, Patrick W ^b  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b UNIVERSITY OF EXETER   (United Kingdom)

^c BarcoView nv   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; DEGREES OF FREEDOM (MECHANICS); EIGENVALUES AND EIGENFUNCTIONS; FULLERENES; MATRIX ALGEBRA; THEOREM PROVING;

GROUP THEORY;

MOLECULAR DYNAMICS;

EID: 0035856090     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0036792     Document Type: Article

References (47)

1. Ceulemans, A.; Fowler, P.W. Nature 1991, 353, 52-54.
2. Fowler, P.W.; Quinn, C.M. Theor. Chim. Acta 1986, 70, 333-350.
3. Altmann, S.L. Induced Representations in Crystals and Molecules; Academic: London, 1977.
4. Wilson, E.B., Jr.; Decius, J.C.; Cross, P.C. Molecular Vibrations; McGraw Hill: New York, 1955.
5. Lipscomb, W.N. Science 1977, 196, 1047-1055.
6. Boyle, L.L.; Parker, Y.M. Mol. Phys. 1980, 39, 95-109.
7. Cauchy, A.L. J. Ecole Impériale Polytech. 1813, 19, 87-98.
8. Gmelin Handbuch der Anorganische Chemie; Springer-Verlag: Berlin, 1979; Volume 54, Borverbindungen, Part 20.3.
9. Brint, P.; Sangchakr, B.; Fowler, P.W. J. Chem. Soc., Faraday Trans. 2 1989, 85, 29-37.
10. Brint, P.; Sangchakr, B.; Fowler, P.W.; Weldon, V.J. J. Chem. Soc. Dalton Trans. 1989, 2253-2260.
11. Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280. DGauss 4.0; Oxford Molecular, Ltd.: Beaverton, OR, 1997.
12. Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280. DGauss 4.0; Oxford Molecular, Ltd.: Beaverton, OR, 1997.
13. UniChem is a registered trademark of Oxford Molecular Group.
14. Muetterties, E.L.; Merrifield, R.E.; Miller, H.C.; Knoth, W.H., Jr.; Downing, J.R. J. Am. Chem. Soc. 1962, 84, 2506-2508.
15. Leites, L.A.; Bukalov, S.S.; Kurbakova, A.P.; Kaganski, M.M.; Gaft, Y.L.; Kuznetsov, N.T.; Zakharova, I.A. Spectrochim. Acta 1982, 38A, 1047-1056.
16. Weber, W.; Thorpe, M.F. J. Phys. Chem. Solids 1975, 36, 967.
17. Abdul-Fattah, M.; Butler, I.S. Can. J. Spectrosc. 1977, 22, 110.
18. Eaton, P.E.; Cole, T.W., Jr. J. Am. Chem. Soc. 1964, 86, 962-964.
19. Fleischer, E.B. J. Am. Chem. Soc. 1964, 86, 3889-3890.
20. Della, E.W.; McCoy, E.F.; Patney, H.K.; Jones, G.L.; Miller, F.A. J. Am. Chem. Soc. 1979, 101, 7441-7457.
21. Cole, T.W., Jr.; Perkins, J.; Putnam, S.; Pakes, P.W.; Strauss, H.L. J. Phys. Chem. 1981, 85, 2185-2189.
22. Kovačević, K.; Maksić, Z.B. J. Org. Chem. 1974, 39, 539-557.
23. Bischof, P.; Eaton, P.E.; Gleiter, R.; Heilbronner, E.; Jones, T.B.; Musso, H.; Schmelzer, A.; Stober, R. Helv. Chim. Acta 1978, 61, 547-557.
24. Schubert, W.; Yoshimine, M.; Pacansky, J. J. Phys. Chem. 1981, 85, 1340-1342.
25. Almlöf, J.; Jonvik, T. Chem. Phys. Lett. 1982, 92, 267-270.
26. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Gill, P.M.W.; Johnson, B.G.; Robb, M.A.; Cheeseman, J.R.; Keith, T.; Petersson, G.A.; Montgomery, J.A.; Raghavachari, K.; Al-Laham, M.A.; Zakrzewski, V.G.; Ortiz, J.V.; Foresman, J.B.; Cioslowski, J.; Stefanov, B.B.; Nanayakkara, A.; Challacombe, M.; Peng, C.Y.; Ayala, P.Y.; Chen, W.; Wong, M.W.; Andres, J.L.; Replogle, E.S.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Binkley, J.S.; Defrees, D.J.; Baker, J.; Stewart, J.P.; Head-Gordon, M.; Gonzalez, C.; Pople, J.A. Gaussian 94, Revision C.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
27. Dunning, T.H., Jr.; Hay, P.J. In Modern Theoretical Chemistry; Schaefer, H.F., III, Ed.; Plenum: New York, 1976; pp 1-28.
28. Becke, A.D. J. Chem. Phys. 1993, 98, 5648-5652.
29. Kroto, H.W.; Heath, J.R.; O'Brien, S.C.; Curl, R.F.; Smalley, R.E. Nature 1985, 318, 162-163.
30. Bethune, D.S.; Meijer, G.; Tang, W.C.; Rosen. H.J. Chem. Phys. Lett. 1990, 174, 219-222.
31. Coulombeau, C.; Jobic, H.; Bernier, P.; Fabre, C.; Schutz, D.; Rassat, A. J. Phys. Chem. 1992, 96, 22-24.
32. Chase, B.; Fagan, P.J. J. Am. Chem. Soc. 1992, 114, 2252-2256.
33. Chase, B.; Herron, N.; Holler, E. J. Phys. Chem. 1992, 96, 4262-4266.
34. Wang, K.-A.; Rao, A.M.; Eklund, P.C.; Dresselhaus, M.S.; Dresselhaus, G. Phys. Rev. B 1993, 48, 11375.
35. Dong, Z.-H.; Zhou, P.; Holden, J.M.; Eklund, P.C.; Dresselhaus, M.S.; Dresselhaus, G. Phys. Rev. B 1993, 48, 2862.
36. van den Heuvel, D.J.; van den Berg, G.J.B.; Groenen, E.J.J.; Schmidt, J.; Holleman, I.; Meijer, G. J. Phys. Chem. 1995, 99, 11644-11649.
37. Negri, F.; Orlandi, G.; Zerbetto, F. Chem. Phys. Lett. 1992, 190, 174-178.
38. Dixon, D.A.; Chase, B.E.; Fitzgerald, G.; Matsuzawa, N. J. Phys. Chem. 1995, 99, 4486-4489. The authors wish to thank G. F. for providing the full Hessian from this calculation.
39. Liu, S.; Lu, Y.-J.; Kappes, M.M.; Ibers, J.A. Science 1991, 254, 408-410.
40. Wu, Z.C.; Jelski, D.A.; George, T.F. Chem. Phys. Lett. 1987, 137, 291-294.
41. Jishi, R.A.; Mirie, R.M.; Dresselhaus, M.S. Phys. Rev. B 1992, 45, 13685.
42. Ceulemans, A.; Fowler, P.W.; Vos, I. J. Chem. Phys. 1994, 100, 5491-5500.
43. Dresselhaus, M.S.; Dresselhaus, G.; Eklund, P.C. Science of Fullerenes and Carbon Nanotubes; Academic Press: San Diego, 1996.
44. Green, W.H., Jr.; Gorun, S.M.; Fitzgerald, G.; Fowler, P.W.; Ceulemans, A.; Titeca, B.C. J. Phys. Chem. 1996, 100, 14892-14898.
45. Godley, E.W.; Taylor, R. Pure Appl. Chem. 1997, 69, 1411-1434.
46. Taylor, R. Lecture Notes on Fullerene Chemistry: A Handbook for Chemists; Imperial College Press: London, 1999.
47. Quong, A.A.; Pederson, M.R.; Feldman, J.L. Solid State Commun. 1993, 87, 535-539.