ab Initio Study on the Configuration of Acetone Cluster

XU Xue-song; HU Zhan; JIN Ming-xing; LIU Hang; DING Da-jun

doi:10.11804/NuclPhysRev.19.02.227

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Article Navigation > Nuclear Physics Review > 2002 > 19(2): 227-230

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

ab Initio Study on the Configuration of Acetone Cluster

doi: 10.11804/NuclPhysRev.19.02.227

(Institute of Atomic and Molecular Physics; Jilin University; Changchun 130023; China);

Received Date: 1900-01-01
Rev Recd Date: 1900-01-01
Publish Date: 2002-06-20

Abstract

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).
- acetone,
- cluster,
- ab initio calculation
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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