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XU Xue-song, HU Zhan, JIN Ming-xing, LIU Hang, DING Da-jun. ab Initio Study on the Configuration of Acetone Cluster[J]. Nuclear Physics Review, 2002, 19(2): 227-230. DOI: 10.11804/NuclPhysRev.19.02.227
Citation: XU Xue-song, HU Zhan, JIN Ming-xing, LIU Hang, DING Da-jun. ab Initio Study on the Configuration of Acetone Cluster[J]. Nuclear Physics Review, 2002, 19(2): 227-230. DOI: 10.11804/NuclPhysRev.19.02.227
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ab Initio Study on the Configuration of Acetone Cluster

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  • The acetone clusters are studied by ab initio calculations. HF/3-21G * method is used to optimize the configurations for all kinds of systems. B3LYP/6-31+G ** method is adopted to calculate the total energy of the systems. We also calculate the vibration frequencies in order to investigate whether the system correspondes to stable geometries. All results show that ring structure is more stable than linear structure for the acetone clusters of (CH 3COCH 3) n(n=2, 3, 4, 5).
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