The structure of propadienone (CH<sub>2</sub>CCO)期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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The structure of propadienone (CH₂CCO)

Authors:	Leslie Farnell Leo Radom

Institution:	Research School of Chemistry, Australian National University, Canberra, A.C.T. 2600, Australia

Abstract:	A complete r_o structure has been obtained for propadienone (CH₂CCCO) with the aid of ab initio molecular-orbital calculations. The effect of electron correlation has been investigated using third order Møller-Plesset perturbation theory. The molecule is found to be planar bent (CCC145°) and the calculated structure yields rotational constants which are in good agreemant with experimental values.

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