Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Structures and Spectroscopic Properties of $OC_nO$ (n=2-6): Density Functional Theory Study

  • Published : 1998.05.20
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Abstract

Density functional theory calculations are reported for the carbon clusters bonded with two oxygen atoms $OC_No$ (n=2-6). The structures, vibrational frequencies and dipole moments are computed by BLYP theory with the 6-311G* basis set. Good agreement is obtained between the computed and experimentally observed properties. The ground states of these molecules are shown to be linear. Cyclic structures with higher energy are also predicted.

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References

  1. J. Mol. Spectrosc. v.132 Ross, S. C.
  2. J. Mol. Spectrosc. v.78 Burenin, A. V.;Karyakin, E. N.;Krupnov, A. F.;Shapin, S. M.
  3. Density Functional Theory of Atoms and Molecules Parr, R. G.;Yang, W.
  4. Chem. Rev. v.91 Ziegler, T.
  5. J. Phys. Chem. v.100 Lee, S.
  6. Chem. Phys. Lett. v.268 Lee, S.
  7. Bull. Korean Chem. Soc. v.17 Lee, B.;So, J.;Lee, S.
  8. J. Mol. Struc. Theochem. Lee, S.
  9. Chem. Phys. Lett. v.286 Lee, B.;Lee, S.
  10. Submitted Kim, K.-H.;Lee, B.;Lee, S.
  11. Frisch, M. J.;Trucks, G. W.;Schlegel, H. B.;Gill, P. M. W.;Johnson, B. G.;Robb, M. A.;Cheeseman, J. R.;Keith, T. A.;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.;Defress, D. J.;Baker, J.;Stewart, J. P.;Head-Gordon, M.;Gonzalez, C.;Pople, J. A.
  12. Phys. Rev. A v.38 Becke, A. D.
  13. Phys. Rev. B v.37 Lee, C.;Yang, W.;Parr, R. P.
  14. J. Mol. Spectrosc. v.80 Bunker, P. R.
  15. Angew. Chem. v.100 Maier, G.;Reisenauer, H. P.;Schafer, U.;Balli, H.
  16. Angew. Chem. (Int. Eng. Ed.) v.29 Maier, G.;Risenauer, H. P.;Schafer, U.;Balli, H.;Brandt W.;Janoschek, R.
  17. Int. J. Mass. Spectro. Ion Processes v.125 Sulzle, D.;Weiske, T.;Schwarz, H.
  18. J. Am. Chem. Soc. v.105 Raine, G. P.;Schaefer III, H. F.;Haddon, R. C.
  19. J. Chem. Phys. v.59 Carrira, L. A.;Carter, R. O.;Durig, J. R.;Lord, R. C.;Milionis, C. C.
  20. J. Mol. Spectrosc. v.75 Lolck, J. E.;Brodersen, S.
  21. J. Mol. Spectrosc. v.75 Lolck, J. E.;Brodersen, S.
  22. J. Mol. Spectrosc. v.79 Fusina, L.;Mills, I. M.;Guelachvili, G.;Lolck, J. E.;Brodersen, S.
  23. J. Chem. Phys. v.64 Weber, W. H.;Maher, P. D.;Peters, C. W.
  24. J. Mol. Spectrosc. v.77 Weber, W. H.;Maher, P. D.;Perters, C. W.
  25. J. Mol. Spectrosc. v.130 Holland, F.;Winnewisser, M.;Maier, G.;Reisenauer, H. P.;Uhlrich, A.
  26. J. Phys. Chem v.100 Korkin, A. A.;Balkova, A.;Bartlett, R. J.;Boyd, R. J.;Schleyer, P. V. R.
  27. Angew. Chem. v.100 Sulzle, D.;Schwarz, H.
  28. J. Chem. Phys. v.107 Wang, S. L.;Rittby, C. M. L.;Graham, W. R. M.