An ab initio study of the C60 particle-hole pair C12+60 and C12-60

Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences

Volumn 52, Issue 4, 1997, Pages 331-334

  Böhm, Michael C ^a   Schulte, Joachim ^a   Schlögl, Robert ^b  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

Ab initio Calculations; C60 ions; Electronic Structure of Fullerenes; Violation of Particle hole Symmetry

Indexed keywords

EID: 0041109512     PISSN: 09320784     EISSN: None     Source Type: Journal    
DOI: 10.1515/zna-1997-0405     Document Type: Article

References (20)

1. M. Okada and O. Goscinski, in International Winterschool on Electronic Properties of Novel Materials, Progress in Fullerene Research, Kirchberg, Tyrol 1994.
2. C. A. Coulson and C. S. Rushbrooke, Proc. Cambridge Phil. Soc. 36, 193 (1940).
3. Q. Xie, E. Pérez-Cordero, and L. Echegoyen, J. Amer. Chem. Soc. 114, 3978 (1992).
4. R. C. Haddon, Acc. Chem. Res. 25, 127 (1992).
5. P. W. Fowler and A. Ceulemans, J. Phys. Chem. 99, 508 (1995).
6. M. C. Böhm and J. Schulte, Mol. Phys. 87, 735 (1996).
7. J. Fagan, J. C. Calabrese, and B. Malone, Acc. Chem. Res. 25, 134 (1992).
8. R. J. Doyle and M. M. Ross, J. Phys. Chem. 95, 4954 (1991).
9. Y. Chabre, D. Djurado, M. Armand, W. R. Romanov, N. Coustel, J. P. McCauley, Jr., J. E. Fischer, and A. B. Smith III, J. Amer. Chem. Soc. 114, 764 (1992).
10. M. C. Böhm, T. Schedel-Niedrig, H. Werner, R. Schlögl, J. Schulte, and J. Schütt, Z. Naturforsch. 51a, 283 (1996); erratum 51a, 884 (1996).
11. M.C. Böhm, J. Schulte, J. Schütt, T. Schedel-Niedrig, H. Werner, and R. Schlögl, submitted for publication.
12. J. Cioslowski, S. Patchkovskii, and W. Thiel, Chem. Phys. Lett. 248, 116 (1996).
13. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Hensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
14. J. Hutter and H. P. Lüthi, Int. J. Quantum Chem. 46, 81 (1993).
15. J. Kohanoff, W. Andreoni, and M. Parrinello, Chem. Phys. Lett. 198, 472 (1992).
16. G. E. Scuseria, in W. Billups and A. Ciutolini (ed.), Buckminsterfullerenes, VCH, Weinheim 1993.
17. E. Hückel, Z. Physik 76, 628 (1932).
18. J. Schütt and M. C. Böhm, Phys. Lett. A 219, 79 (1996).
19. F. Hund, Z. Physik 73, 1, 565 (1931).
20. R. S. Mulliken, J. Chem. Phys. 23, 1833, 1841 (1955).