Semiempirical molecular orbital calculation of geometric, electronic, and vibrational structures of metal oxide, metal sulfide, and other inorganic fullerene spheroids

Journal of Molecular Structure: THEOCHEM

Volumn 362, Issue 2, 1996, Pages 215-224

  Zandler, M E ^a   Behrman, E C ^a   Arrasmith, M B ^a   Myers, J R ^a   Smith, T V ^a  

^a WICHITA STATE UNIVERSITY   (United States)

Author keywords

Inorganic fullerene spheroid; Metal oxide; Metal sulphide; Semiempirical molecular orbital calculation

Indexed keywords

EID: 0007014610     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(95)04411-6     Document Type: Article

References (19)

1. E.C. Behrman, R.K. Foehrweiser, J.R. Myers, B.R. French and M.E. Zandler, Phys. Rev. A, 49 (1993) R1543.
2. E.J.M. Hamilton, S.E. Dolan, C.M. Mann, H.O. Colijn, CA. McDonald and S.G. Shore, Science, 260 (1993) 659.
3. S. Iijima, Nature, 354 (1991) 56.
4. F. Jensen and H. Toftlund, Chem. Phys. Lett., 201 (1993) 89. I. Silaghi-Dumitrescu, I. Haiduc and D.B. Sowerby, Inorg. Chem., 32 (1993) 3755.
5. F. Jensen and H. Toftlund, Chem. Phys. Lett., 201 (1993) 89. I. Silaghi-Dumitrescu, I. Haiduc and D.B. Sowerby, Inorg. Chem., 32 (1993) 3755.
6. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy and J.J.P. Stewart, J. Am. Chem. Soc., 107 (1985) 3902.
7. J.J.P. Stewart, J. Comput. Chem., 10 (1989) 221.
8. J.J.P. Stewart, Quantum Chem. Prog. Exch. Program (1983) 455.
9. J.J.P. Stewart and M.B. Coolidge, J. Comput. Chem., 12 (1991) 1157.
10. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. DeFrees, J. Baker, J.J.P. Stewart and J.A. Pople, GAUSSIAN 92/DFT (Revision G.2), Gaussian Inc., Pittsburgh, PA, 1992.
11. R.F. Curl and R.E. Smalley, Sci. Am., 265 (1991) 54.
12. J.J.P. Stewart, J. Comput. Chem., 12 (1991) 320.
13. C. Zybill, Angew. Chem., 104 (1992) 180. T. Lange and T.P. Martin, Angew. Chem., 104 (1992) 179. K. Kobayaski and S. Nagase, Bull. Chem. Soc. Jpn., 66 (1993) 3334.
14. C. Zybill, Angew. Chem., 104 (1992) 180. T. Lange and T.P. Martin, Angew. Chem., 104 (1992) 179. K. Kobayaski and S. Nagase, Bull. Chem. Soc. Jpn., 66 (1993) 3334.
15. C. Zybill, Angew. Chem., 104 (1992) 180. T. Lange and T.P. Martin, Angew. Chem., 104 (1992) 179. K. Kobayaski and S. Nagase, Bull. Chem. Soc. Jpn., 66 (1993) 3334.
16. H.-D. Beckhaus, C. Ruchardt, M. Kao, F. Diederich, and C.S. Foote, Angew. Chem., Int. Ed. Engl., 31 (1992) 63 and references therein.
17. B.C. Guo, K.P. Kerns and A.W. Castleman, Jr., Science 255 (1992) 1411. B.C. Guo, S. Wei, J. Purnell, S. Buzza and A.W. Castelman, Jr., Science 256 (1992) 515.
18. B.C. Guo, K.P. Kerns and A.W. Castleman, Jr., Science 255 (1992) 1411. B.C. Guo, S. Wei, J. Purnell, S. Buzza and A.W. Castelman, Jr., Science 256 (1992) 515.
19. J.S. Pilgrim and M.A. Duncan, J. Am. Chem. Soc., 116 (1993) 6958.