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Variational calculations on the Ag vibrational states, the automerization, and the predicted Raman spectrum of cyclobutadiene
Variational calculations of vibrational levels of three Ag modes are reported for cyclobutadiene, its vicinally 13C-dilabeled derivative, and the tetralabeled derivatives 13C4H4 and C4D4. These calcul...
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Accurate configuration interaction calculations of the hyperfine interactions in the benzene cation
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The infrared spectrum of cyclotetraoxygen, O4: A theoretical investigation employing the single and double excitation coupled cluster method

J. Chem. Phys. 92, 6077 (1990); doi:10.1063/1.458380

Issue Date: 15 May 1990

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Kevin M. Dunn
Department of Chemistry, Hampden-Sydney College, Hampden-Sydney, Virginia 23943

Gustavo E. Scuseria
Department of Chemistry, Rice University, Houston, Texas 77251

Henry F. Schaefer III
Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602
Cyclotetraoxygen is hypothesized to be a substance of high energy density. In order to aid in the identification of this molecule, its structure and infrared spectrum have been predicted using the coupled cluster single and double excitation (CCSD) method. At this level of theory, the bond length is predicted to be 1.473 Å and the O–O–O–O torsional angle is 27°. The heat of formation is estimated to be 83 kcal/mol; thus O4 is predicted on a per atom basis to lie 21 kcal/mol above two separated O2 molecules. The full quartic force field was determined from theory and an anharmonic prediction of the infrared-active fundamentals places them close to 815 and 724 cm−1. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 18 January 1990; accepted 6 February 1990
Permalink: http://link.aip.org/link/?JCPSA6/92/6077/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Ea
    Molecular spectra and interactions of molecules with photons Molecular spectra, grouped by wavelength ranges Infrared spectra
  • 82.60.Cx
    Physical chemistry Chemical thermodynamics Enthalpies of combustion, reaction, and formation
  • 35.20.Dp
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules Interatomic distances and angles
  • 35.20.Pa
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules Rotation, vibration, and vibrationrotation constants
  • YEAR: 1990

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (16)
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  1. E. T. Seidl and H. F. Schaefer, J. Chem. Phys. 88, 7043 (1988).
  2. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, J. Chem. Phys. 86, 2881 (1987).
  3. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer, J. Chem. Phys. 89, 7382 (1988).
  4. G. E. Scuseria, T. J. Lee, A. C. Scheiner, and H. F. Schaefer, J. Chem. Phys. 90, 5635 (1989).
  5. W. Theil, G. E. Scuseria, H. F. Schaefer, and W. D. Allen, J. Chem. Phys. 89, 4965 (1988).
  6. B. H. Besler, G. E. Scuseria, A. C. Scheiner, and H. F. Schaefer, J. Chem. Phys. 89, 360 (1988).
  7. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 146, 23 (1988).
  8. H. Koch, G. E. Scuseria, A. J. Scheiner, and H. F. Schaefer, Chem. Phys. Lett. 149, 118 (1988).
  9. K. M. Dunn, J. E. Boggs, and P. Pulay, J. Chem. Phys. 85, 5858 (1986).
  10. K. M. Dunn, J. E. Boggs, and P. Pulay, J. Chem. Phys. 86, 5088 (1987).
  11. K. M. Dunn, Chem. Phys. Lett. 139, 165 (1987).
  12. Y. Xie and J. E. Boggs, J. Chem. Phys. 90, 4320 (1989).
  13. Y. Xie and J. E. Boggs, J. Chem. Phys. 91, 1066 (1989).
  14. T. Tanaka and Y. Morino, J. Mol. Spectrosc. 33, 538 (1970).
  15. R. H. Hunt, R. A. Leacock, C. W. Peters, and K. T. Hecht, J. Chem. Phys. 42, 1931 (1965).
  16. D. Wagman, W. Evans, V. Parker, R. Schumm, I. Halow, S. Bailey, K. Churney, and R. Nuttall, J. Phys. Chem. Ref. Data 11, Suppl. 2, 2-37 (1982).

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