Abstract
The infrared spectrum of CD379Br and CD381Br between 900 cm−1 and 1400 cm−1 has been analyzed at high resolution. In this region, two fundamental vibrational states, v2 = 1 and v5 = 1, an overtone state, v3 = 2, and a combination state, v3 = v6 = 1, have been analyzed for both isotopologues. As found in other halomethane molecules, strong Coriolis resonances couple the v2 = 1 state to the v5 = 1 state, and similar resonances were also used to describe the coupling found between the v5 = 1 state to the v3 = 2 state. A new determination of the K-dependent constant A0 was performed for each isotopologue through the use of perturbation-allowed transitions. The values for A0 determined from the analysis are 2.6001898(26) and 2.6001905(27) for CD379Br and CD381Br, respectively. Density functional theory calculations were performed to examine the efficacy of high-level theoretical calculations to accurately predict spectroscopic constants. The density functional theory calculations had variable success with the largest errors associated with the prediction of the ΔB rotational constants of the interacting states.
Original language | English |
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Article number | 111760 |
Journal | Journal of Molecular Spectroscopy |
Volume | 393 |
DOIs | |
State | Published - Mar 2023 |
Externally published | Yes |
Funding
We would like to thank F.K. Tchana who provided us with the transition wavenumber positions used in the analysis of the v 2 and v 5 Coriolis interacting states of CH 3 Br. Additionally, we thank Prof. Joseph Nibler for providing the Gaussian 16 calculations used in this paper. This work was supported in part by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists (WDTS) under the Visiting Faculty Program (VFP). The Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC05-76RL01830
Funders | Funder number |
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U.S. Department of Energy | |
Battelle | DE-AC05-76RL01830 |
Office of Science | |
Workforce Development for Teachers and Scientists |
Keywords
- Bromomethane
- Coriolis coupling
- High-resolution infrared spectrum
- Rovibrational constants
- bromomethane-d, CDBr