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- W3140062232 abstract "The geometries of van der Waals complex CO 2...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 C 2 axis of CO 2, 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 CO 2...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, CO 2 is the acceptor and CO is the donor." @default.
- W3140062232 created "2021-04-13" @default.
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- W3140062232 date "2003-01-01" @default.
- W3140062232 modified "2023-09-23" @default.
- W3140062232 title "The Weak Interaction on CO_2...CO van der Waals Complex: A Theoretical Study" @default.
- W3140062232 hasPublicationYear "2003" @default.
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