6.2m spectrum and 6-dimensional morphed potentials of OC-H2O Academic Article uri icon

abstract

  • 2017 Elsevier B.V. Rovibrational transitions associated with tunneling states in the 5 (water bending) vibration of the OC-H2O complex have been recorded using a supersonic jet mode-hop free quantum cascade laser spectrometer at 6.2 m. Analysis of the resulting spectra is facilitated by incorporating fits of previously recorded microwave and submillimeter data accounting for Coriolis coupling. The theoretical basis of morphing a 5-D frozen monomers potential was initially developed and then extended to two 6-D morphed potentials. A combination of these spectroscopic results and previous rovibrational data for the 5 vibration in OC-D2O are then used to generate a 6-D morphed potential surface for the intermolecular and the water bending vibrations. An alternative 6-D morphed potential of the intermolecular and the 3 (CO stretching) vibrations was also generated. These determined morphed potentials then formed the basis for modeling the dynamics of the complex and prediction of accurate intermolecular rovibrational frequencies of the complex.

published proceedings

  • Chemical Physics

author list (cited authors)

  • Rivera-Rivera, L. A., McElmurry, B. A., Scott, K. W., Springer, S. D., Lucchese, R. R., Bevan, J. W., Leonov, I. I., & Coudert, L. H.

citation count

  • 8

complete list of authors

  • Rivera-Rivera, Luis A||McElmurry, Blake A||Scott, Kevin W||Springer, Sean D||Lucchese, Robert R||Bevan, John W||Leonov, Igor I||Coudert, Laurent H

publication date

  • February 2018