Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
권호 표지
DOI QR코드

DOI QR Code

Ab Initio Study on the Structure and Energetics of (CO)2

  • Park, Young-Choon (Division of Natural Sciences, College of Natural Sciences, Ajou University) ;
  • Lee, Jae-Shin (Division of Natural Sciences, College of Natural Sciences, Ajou University)
  • Published : 2005.09.20
Download PDF
⟨ Previous Next ⟩

Abstract

The stationary point structures and relative energies between them as well as binding energies of $(CO)_2$ have been investigated at the CCSD(T) level using the correlation-consistent basis sets aug-cc-pVXZ(X=T,Q,5). It is found that while the equilibrium structure corresponds to the C-bonded T-shaped configuration with intermolecular distance of 4.4 $\AA$, there exists another minimum, slightly higher in energy ($\sim$10 $cm^{-1}$) than the global minimum, corresponding to the O-bonded T-shaped configuration with the intermolecular distance of 3.9 $\AA$. The CCSD(T) basis set limit binding energy of $(CO)_2$ is estimated to be 132 $cm^{-1}$.

Keywords

References

  1. Van den Bout, P. A.; Steed, J. M.; Bernstein, L. S.; Klemperer, W. Astrophys. J. 1979, 234, 503 https://doi.org/10.1086/157522
  2. Brookes, M. D.; Mckellar, A. R. W. J. Chem. Phys. 1999, 111, 7321 https://doi.org/10.1063/1.480055
  3. Roth, D. A.; Surin, L. A.; Dumesh, B. S.; Winnewisser, G.; Pak, I. J. Chem. Phys. 2000, 113, 3034 https://doi.org/10.1063/1.1287141
  4. van der Pol, A.; van der Avoird, A.; Wormer, P. E. S. J. Chem. Phys. 1990, 92, 7498 https://doi.org/10.1063/1.458185
  5. Meredith, A. W.; Stone, A. J. J. Phys. Chem. 1998, 102, 434 https://doi.org/10.1021/jp972114b
  6. Rode, M.; Sadlej, J.; Moszynski, R.; Wormer, P. E. S.; van der Avoird, A. Chem. Phys. Lett. 1999, 314, 326 https://doi.org/10.1016/S0009-2614(99)01168-9
  7. Moller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618 https://doi.org/10.1103/PhysRev.46.618
  8. Krishan, R.; Pople, J. A. Int. J. Quant. Chem. 1978, 14, 91 https://doi.org/10.1002/qua.560140109
  9. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968 https://doi.org/10.1063/1.453520
  10. Pedersen, T. B.; Fernandez, B.; Koch, H. Chem. Phys. Lett. 2001, 334, 419 https://doi.org/10.1016/S0009-2614(00)01328-2
  11. Cizek, J. Adv. Chem. Phys. 1969, 14, 35 https://doi.org/10.1002/9780470143599.ch2
  12. Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910 https://doi.org/10.1063/1.443164
  13. Scuseria, G. E.; Janssen, C. L.; Schaefer III, H. F. J. Chem. Phys. 1988, 89, 7382 https://doi.org/10.1063/1.455269
  14. Scuseria, G. E.; Schaefer III, H. F. J. Chem. Phys. 1989, 90, 3700 https://doi.org/10.1063/1.455827
  15. Dunning, Jr., T. H. J. Chem. Phys. 1989, 90, 1007 https://doi.org/10.1063/1.456153
  16. Fletcher, R.; Powell, M. J. D. Comput. J. 1963, 6, 163 https://doi.org/10.1093/comjnl/6.2.163
  17. Muenter, J. S. J. Mol. Spec. 1975, 55, 490 https://doi.org/10.1016/0022-2852(75)90287-8
  18. Parker, G. A.; Pack, R. T. J. Chem. Phys. 1976, 64, 2010 https://doi.org/10.1063/1.432467
  19. Bridge, N. J.; Buckingham, A. D. Proc. R. Soc. London A 1966, 295, 334 https://doi.org/10.1098/rspa.1966.0244
  20. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A. Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998
  21. Blume, D.; Greene, C. H.; Esry, B. D. J. Chem. Phys. 2000, 113, 2145 https://doi.org/10.1063/1.482027
  22. Wright, N. J.; Hutson, J. M. J. Chem. Phys. 1999, 110, 902 https://doi.org/10.1063/1.478057
  23. Halkier, A.; Helgaker, T.; Jorgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. Chem. Phys. Lett. 1998, 286, 243 https://doi.org/10.1016/S0009-2614(98)00111-0
  24. Huh, S. B.; Lee, J. S. J. Chem. Phys. 2003, 118, 3035 https://doi.org/10.1063/1.1534091
  25. Boys, S. F.; Bernardi, F. Molec. Phys. 1970, 19, 553 https://doi.org/10.1080/00268977000101561
  26. Kendall, R. A.; Dunning, Jr., T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6769

Cited by

  1. Physical Chemistry Research Articles Published in the Bulletin of the Korean Chemical Society: 2003-2007 vol.29, pp.2, 2008, https://doi.org/10.5012/bkcs.2008.29.2.450
  2. Ab initio configuration interaction description of excitation energy transfer between closely packed molecules vol.343, pp.2, 2005, https://doi.org/10.1016/j.chemphys.2007.08.021