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New theoretical results on the CO...cyclobutadiene complex

Publication ,  Journal Article
Facelli, JC
Published in: Chemical Physics Letters
September 28, 1990
Published version (DOI)

Ab initio molecular-orbital calculations at the 4-31G/CID level of approximation were performed for the CO...C4H4 complex. A local minimum for a C4H4CO distance of 1.386 Å has been found in the configuration in which the CO is perpendicular to the cyclobutadiene plane. For this configuration of the complex, the vibrational fre quencies of cyclobutadiene were calculated and the results are in qualitative agreement with the sparse experimental evidence. The importance of multiple Hartree-Fock solutions in describing the ground-state wavefunction of the complex is discussed. © 1990.

Duke Scholars

Julio Cesar Facelli
Author Julio Cesar Facelli Biostatistics & Bioinformatics, Division of Translational Bi ...

Published In

Chemical Physics Letters

DOI

10.1016/0009-2614(90)85296-O

ISSN

0009-2614

Publication Date

September 28, 1990

Volume

173

Issue

1

Start / End Page

21 / 25

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 34 Chemical sciences
  • 10 Technology
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Facelli, J. C. (1990). New theoretical results on the CO...cyclobutadiene complex. Chemical Physics Letters, 173(1), 21–25. https://doi.org/10.1016/0009-2614(90)85296-O
Facelli, J. C. “New theoretical results on the CO...cyclobutadiene complex.” Chemical Physics Letters 173, no. 1 (September 28, 1990): 21–25. https://doi.org/10.1016/0009-2614(90)85296-O.
Facelli JC. New theoretical results on the CO...cyclobutadiene complex. Chemical Physics Letters. 1990 Sep 28;173(1):21–5.
Facelli, J. C. “New theoretical results on the CO...cyclobutadiene complex.” Chemical Physics Letters, vol. 173, no. 1, Sept. 1990, pp. 21–25. Scopus, doi:10.1016/0009-2614(90)85296-O.
Facelli JC. New theoretical results on the CO...cyclobutadiene complex. Chemical Physics Letters. 1990 Sep 28;173(1):21–25.
Journal cover image

Published In

Chemical Physics Letters

DOI

10.1016/0009-2614(90)85296-O

ISSN

0009-2614

Publication Date

September 28, 1990

Volume

173

Issue

1

Start / End Page

21 / 25

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 34 Chemical sciences
  • 10 Technology
  • 03 Chemical Sciences
  • 02 Physical Sciences