Microwave Spectroscopy and Potential Energy Surfaces of Ne-OH and Kr-OH

Details Microwave Spectroscopy and Potential Energy Surfaces of Ne-OH and Kr-OH Microwave Spectroscopy and Potential Energy Surfaces of Ne-OH and Kr-OH

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confemi01s&link_type=abstract

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

Physics

Radicals And Ions

Scientific paper

Three-dimensional potential energy surfaces for Ne-OH/OD and Kr-OH/OD have been determined from the data by Fourier-transform microwave spectroscopy with fine and hyperfine structures. For Ne-OH, data of rovibrational transitions between the levels with P = 0.5 and 1.5 have been utilized as well as those of the pure rotational transitions. Simultaneous least-squares analyses utilizing the data of the two isotopollogues were performed, where all the freedom of motions for an atom-diatom system in the Jacobi coordinate, R, θ, and r, were considered. The initial values for the least-squares analyses were obtained by high-level ab initio calculations at the UCCSD(T)-F12 theory with the basis set of aug-cc-pV5Z for Ne-OH and aug-cc-pVQZ for Kr-OH. Dependences of the intermolecular interaction energy on the bond length of the OH monomer of the two complexes are compared with that of Ar-OH, where the interaction potential of Ar-OH has been redetermined usging the new initial potential parameters by UCCSD(T)-F12/aug-cc-pV5Z.
Y. Sumiyoshi, I. Funahara, K. Sato, Y. Ohshima, and Y. Endo, J. Chem. Phys., 125, 124307 2006.

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