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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 11, Number 6
BKCSDE 11(6)
June 20, 1990 

A Theoretical Investigation of FCO and FCO+
Eun-Mo Sung, Ho-Soon Lee
Ab initio calculations with MP3 and CISD method were performed for the FCO and FCO+. The equilibrium geometry of FCO shows the reasonable agreement with experimental values. FCO+ has a linear geometry with RCF = 1.213 and RCO = 1.118 Å. The quadratic force constants of FCO+ are 23.21 md Å-1 for CO stretch and 12.38 md Å-1 for CF stretch. The cubic force constants and the other molecular constants are also calculated.
511 - 515
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