【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 s
【机 构】
：
Institute of Theoretical Chemistry,Chemistry Group,Department of Chemistry
【基金项目】
：
the Foundation for Key Teachers in university of State Ministry of Education of China and the Natural Science Foundation of Shandong Province;国家自然科学基金
论文部分内容阅读
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.
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