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高等学校化学研究 ›› 2003, Vol. 19 ›› Issue (1): 94-99.

• Articles • 上一篇    下一篇

The Weak Interaction on CO2…CO van der Waals Complex:A Theoretical Study

CAO Zhao-hua1,2, BU Yu-xiang1,3   

  1. 1. Institute of Theoretical Chemistry, Shandong University, Jinan 250100, P. R. China;
    2. Chemistry Group, Heze Medical College, Heze 274030, P. R. China;
    3. Department of Chemistry, Qufu Normal University, Qufu 273165, P. R. China
  • 收稿日期:2001-11-21 出版日期:2003-01-24 发布日期:2011-08-06
  • 基金资助:

    Supported by the National Natural Science Foundation of China(No.29973022), the Foundation for Key Teachers in university of State Ministry of Education of China and the Natural Science Foundation of Shandong Province.

The Weak Interaction on CO2…CO van der Waals Complex:A Theoretical Study

CAO Zhao-hua1,2, BU Yu-xiang1,3   

  1. 1. Institute of Theoretical Chemistry, Shandong University, Jinan 250100, P. R. China;
    2. Chemistry Group, Heze Medical College, Heze 274030, P. R. China;
    3. Department of Chemistry, Qufu Normal University, Qufu 273165, P. R. China
  • Received:2001-11-21 Online:2003-01-24 Published:2011-08-06
  • Supported by:

    Supported by the National Natural Science Foundation of China(No.29973022), the Foundation for Key Teachers in university of State Ministry of Education of China and the Natural Science Foundation of Shandong Province.

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摘要： The geometries of van der Waals complex CO2…CO were optimized at DFT and second-order Moller-Plesset perturbation(MP2) levels with the large basis set, three stable structures were found. The most stable structure has a T-shape geometry in which the CO lies along the C2 axis of CO2, with the two C atoms direct contact and R(C…C)=0.3227 nm. The corresponding energies of the most stable structure were calculated by means of MP2, MP4D, MP4DQ, MP4SDTQ, MP4SDQ, CCSD and CCSD(T) methods. The BSSE(basis set superposition error) was eliminated by the Boys-Bernardi counterpoise correction(CP) method. According to thermodynamics data, van der Waals complex CO2…CO can be found at a low temperature and/or a high pressure. There is a little charge transferred between the two interacted subunits. In the most stable structure, CO2 is the acceptor and CO is the donor.

关键词: CO2&hellip, CO, van der Waals complex, Weak-interaction, MP2 calculation, DFT calculation

Abstract: The geometries of van der Waals complex CO2…CO were optimized at DFT and second-order Moller-Plesset perturbation(MP2) levels with the large basis set, three stable structures were found. The most stable structure has a T-shape geometry in which the CO lies along the C2 axis of CO2, with the two C atoms direct contact and R(C…C)=0.3227 nm. The corresponding energies of the most stable structure were calculated by means of MP2, MP4D, MP4DQ, MP4SDTQ, MP4SDQ, CCSD and CCSD(T) methods. The BSSE(basis set superposition error) was eliminated by the Boys-Bernardi counterpoise correction(CP) method. According to thermodynamics data, van der Waals complex CO2…CO can be found at a low temperature and/or a high pressure. There is a little charge transferred between the two interacted subunits. In the most stable structure, CO2 is the acceptor and CO is the donor.

Key words: CO2…CO, van der Waals complex, Weak-interaction, MP2 calculation, DFT calculation