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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 26, Number 9
BKCSDE 26(9)
September 20, 2005 

 
Title
Ab Initio Study on the Structure and Energetics of (CO)2
Author
Young Choon Park, Jae Shin Lee*
Keywords
(CO)2, Equilibrium structure, CCSD(T) CBS limit binding energy
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 A, there exists another minimum, slightly higher in energy (~10 cm-1) than the global minimum, corresponding to the O-bonded T-shaped configuration with the intermolecular distance of 3.9 A. The CCSD(T) basis set limit binding energy of (CO)2 is estimated to be 132 cm-1.
Page
1421 - 0
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