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Citation: Tan Jin-Zhi, Xiao He-Ming, ng Xue-Dong, Li Jin-Shan. Comparison of DFT with Ab initio Method on the Study of Intermolecular Interaction of (CH₃ONO₂)₂[J]. Acta Physico-Chimica Sinica, ;2002, 18(04): 307-314. doi: 10.3866/PKU.WHXB20020405 shu

Comparison of DFT with Ab initio Method on the Study of Intermolecular Interaction of (CH₃ONO₂)₂

1.
Department of Chemistry,Nanjing University of Science and Technology,Nanjing　210094;China Academy of Engineering Physics,Mianyang　621900

Received Date: 24 September 2001
Available Online: 15 April 2002

The geometries and electronic structures of methyl nitrate and its dimers have been calculated by DFT method at the B3LYP/631G level and ab initio method at the HF/631G level respectively.The total energies using 6311G and 6311＋＋G basis sets have been calculated.Dimer binding energies at the HF/631G level have been corrected for MP4SDTQ electron correlation.All the binding energies have been corrected by the basis set superposition error (BSSE) and zero point energies (ZPE).Based on the vibrational analysis,the changes of thermodynamic properties at 200～600 K temperatures from mono to dimer have been calculated using the statisticalthermodynamic method.It is found that DFT method gives shorter intermolecular distances in a dimer,larger bond lengths in a molecule,and much smaller binding energies than those given by ab initio method.
- Methyl nitrate dimer;Intermolecular interaction;DFT(density functional theory);Ab initio;Thermodynamic properties
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Comparison of DFT with Ab initio Method on the Study of Intermolecular Interaction of (CH3ONO2)2

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通讯作者: 陈斌, bchen63@163.com

Comparison of DFT with Ab initio Method on the Study of Intermolecular Interaction of (CH₃ONO₂)₂