Computer Science
Scientific paper
Jun 2010
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confemi15f&link_type=abstract
"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec
Computer Science
Radicals And Ions
Scientific paper
The potential energy surface of the O2(X3Σg-)-HCN complex has been investigated using the CCSD(T) level of theory with the aug-cc-pVDZ and aug-cc-pVTZ basis sets. Results of calculations with the aug-cc-pVTZ basis set provided a minimum energy structure of a planar bent geometry with a well depth of about 320 wn. In Jacobi coordinates, the angles between the internuclear axes of the O2 and the HCN monomers with respect to the axis that connects their centers of masses in the complex are 48° and 6°, respectively. The distance between centers of masses of moieties of the complex is 3.9 Å. Currently, calculations with the aug-cc-pVQZ basis set as well as effects of the BSSE corrections are being investigated. Results of the current work will be discussed and compared to results of our previous ab initio study of the O2(X3Σg-)-H2 and O2(X3Σg-)-HF complexes.
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