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The structure of carbon trioxide |
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| Authors: | John A Pople Ute Seeger Rolf Seeger Paul V R Schleyer |
| Abstract: | Open ( 1 ) and cyclic ( 2 ) singlet forms of CO3 were investigated by means of ab initio calculations. At the highest level of theory employed, MP 2/6-31G* (which includes the effects of electron correlation), 2 was indicated to be much more stable than 1 and thermodynamically stable toward dissociation into CO2 and O(3P). The open form 1 has a long O? O bond and can be regarded as a weak dative complex between CO2 and a singlet oxygen atom. |
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