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C3O: ab initio calculations and matrix IR spectra

✍ Scribed by Peter Botschwina; Hans Peter Reisenauer

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
474 KB
Volume
183
Category
Article
ISSN
0009-2614

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✦ Synopsis

The equilibrium geometry of linear CXO has been calculated with high precision ( ~0.0005 8, accuracy) by combining experimental ground-state rotational constants and theoretical vibration-rotation coupling constants. The results are R,,( C,-C,) = 1.27 I7 A, R2e(C2-C3) = 1.2965 A and R,,(C3-0) = 1.1473 A. New matrix IR spectra show a larger number ofpeaks not observed before which are assigned to overtones and combination tones. In addition, the very weak uj fundamental was found at 939.1 cm-'. Its intensity is much smaller than that of the corresponding first overtone as theoretically predicted earlier by one of us.

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