| Autor: |
Bhujel A; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA. barratt.park@ttu.edu., Akter S; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA. barratt.park@ttu.edu., Ali MQ; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA. barratt.park@ttu.edu., Park GB; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA. barratt.park@ttu.edu.; Department of Dynamics at Surfaces, Max Planck Institute for Multidisciplinary Sciences, Göttingen 37077, Germany. |
| Abstrakt: |
The lowest-frequency fundamental ν 6 of trifluoroiodomethane (CF 3 I) has never been directly observed and analyzed at high resolution in the gas phase. The ν 6 (e) level interacts with ν 3 (a 1 ) at 286.297 cm -1 via a b -axis Coriolis interaction, which perturbs the rotational structure of both levels. In this work, we report low- J microwave transitions (for J ranging from 0-2) within the ν 6 vibrational level. The l -type doubling observed in our spectrum agreed poorly with the predictions of previously published models of the interacting ν 3 - ν 6 levels, prompting us to refine the model. We performed ab initio anharmonic force-field calculations, which were used to constrain some of the parameters, and which served as a check on some of the floated parameters. We fit a dataset consisting of 3593 transitions, which combined our measurements with previous microwave, millimeter wave, and high-resolution infrared observations. A reasonable set of fit parameters is obtained with ν 6 = 267.28 cm -1 , but we cannot rule out a lower value of ν 6 = 261.5 cm -1 consistent with analyses of the vibrational level structure. |
