Han Juguang, Pan Bicai, Shi Yunyu. Ab Initio Theoretical Investigation on Geometry and Electronic Structure of H8Si8O12 and H8Si7TiO12 Clusters[J]. Chinese Journal of Chemical Physics , 2000, 13(6): 661-665. doi: 1003-7713/2000/06-0661-05
Citation: Han Juguang, Pan Bicai, Shi Yunyu. Ab Initio Theoretical Investigation on Geometry and Electronic Structure of H8Si8O12 and H8Si7TiO12 Clusters[J]. Chinese Journal of Chemical Physics , 2000, 13(6): 661-665. doi: 1003-7713/2000/06-0661-05

Ab Initio Theoretical Investigation on Geometry and Electronic Structure of H8Si8O12 and H8Si7TiO12 Clusters

doi: 1003-7713/2000/06-0661-05
Funds:  China 863 grant.
  • Received Date: 1999-11-16
  • Geometry optimization,the total energies and chemical shift of Si in H8Si8O12 and H8Si7TiO12clusters are calculated at the level of HF,MP2 and B3LYP employing 3 - 21G basis sets. The obtainedtheoretical results of geometry,together with the chimical shift of Si,H8Si8O12 cluster is in good agreementwith the experimental results. Geometry of H8Si7TiO12 cluster is also discussed.
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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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Ab Initio Theoretical Investigation on Geometry and Electronic Structure of H8Si8O12 and H8Si7TiO12 Clusters

doi: 1003-7713/2000/06-0661-05
Funds:  China 863 grant.

Abstract: Geometry optimization,the total energies and chemical shift of Si in H8Si8O12 and H8Si7TiO12clusters are calculated at the level of HF,MP2 and B3LYP employing 3 - 21G basis sets. The obtainedtheoretical results of geometry,together with the chimical shift of Si,H8Si8O12 cluster is in good agreementwith the experimental results. Geometry of H8Si7TiO12 cluster is also discussed.

Han Juguang, Pan Bicai, Shi Yunyu. Ab Initio Theoretical Investigation on Geometry and Electronic Structure of H8Si8O12 and H8Si7TiO12 Clusters[J]. Chinese Journal of Chemical Physics , 2000, 13(6): 661-665. doi: 1003-7713/2000/06-0661-05
Citation: Han Juguang, Pan Bicai, Shi Yunyu. Ab Initio Theoretical Investigation on Geometry and Electronic Structure of H8Si8O12 and H8Si7TiO12 Clusters[J]. Chinese Journal of Chemical Physics , 2000, 13(6): 661-665. doi: 1003-7713/2000/06-0661-05

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