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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 19, Number 5
BKCSDE 19(5)
May 20, 1998 

 
Title
Structures and Spectroscopic Properties of OCnO (n=2-6): Density Functional Theory Study
Author
Kyung-Hwan Kim, Bosoon Lee, Sungyul Lee*
Keywords
Abstract
Density functional theory calculations are reported for the carbon clusters bonded with two oxygen atoms OCnO (n=2-6). The structures, vibrational frequencies and dipole moments are computed by BLYP theory with the 6-311G* basis set. Good agreement is obtained between the computed and experimentally observed properties. The ground states of these molecules are shown to be linear. Cyclic structures with higher energy are also predicted.
Page
553 - 557
Full Text
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