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An ab initio study of the CO–N2 complex |
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| Affiliation: | a Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, 128 40, Prague 2, Czech Republic b J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, 182 23, Prague 8, Czech Republic |
| Abstract: | The interaction energy and van der Waals intermolecule bond length of several structures of the CO–N2 complex are calculated by the supermolecule CCSD(T) and MP4 methods using aug-cc-pVXZ (X=D,T,Q) basis sets extended by a set of midbond functions centered in the middle of the vdW bond. The most stable structures are found to be two distorted T-shaped configurations with the N atom pointing towards the C–O bond. This conclusion is compatible with the results of high-resolution infrared, microwave and millimeter studies. |
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