Ab Initio Investigation of C_2H_2/X Van Der Waals Complexes (X=NOBLE Gas, CO_2, N_2O).

Details Ab Initio Investigation of C_2H_2/X Van Der Waals Complexes (X=NOBLE Gas, CO_2, N_2O). Ab Initio Investigation of C_2H_2/X Van Der Waals Complexes (X=NOBLE Gas, CO_2, N_2O).

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..conferi03l&link_type=abstract

"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec

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Infrared/Raman (Vibrational)

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We will present ab initio calculations performed at the MP2 and CCSD(T) levels of theory on acetylene containing complexes. We used l arge basis sets including or not midbond functions and corrected all results for the basis set superposition error. The influence of the
monomer geometries on the properties of the complexes has been investigated. The topology of the intermolecular potential energy surfac es of the various complexes will be compared and the methodological approach adapted to the considered systems will be discussed.

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