Co-reporter:S.D. Springer, B.A. McElmurry, Z. Wang, I.I. Leonov, R.R. Lucchese, J.W. Bevan, L.H. Coudert
Chemical Physics Letters 2015 Volume 633() pp:229-233
Publication Date(Web):16 July 2015
DOI:10.1016/j.cplett.2015.05.050
Highlights
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Rovibrational analysis of water bending vibration in N2–H2O.
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CW supersonic jet quantum cascade laser spectroscopy at 6.2 μm.
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Treatment of Coriolis effects and tunneling dynamics.
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Relevance to must abundant water complex in the atmosphere.
Co-reporter:Luis A. Rivera-Rivera, Kevin W. Scott, Blake A. McElmurry, Robert R. Lucchese, John W. Bevan
Chemical Physics 2013 Volume 425() pp:162-169
Publication Date(Web):8 November 2013
DOI:10.1016/j.chemphys.2013.08.016
Highlights
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Rovibrational spectroscopy of halogen bonded OC–BrCl in supersonic jet at 4.6 μm.
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5-Dimensional morphed potential produced for halogen bond with large dipole moment.
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Equilibrium structure of OC–BrCl complex investigated based on morphed potential.
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Analysis of intermolecular dynamics in OC–BrCl relative to hydrogen bonded OC–HF.
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Correlation of series OC–Cl2, OC–BrCl and OC–Br2 with Badger–Bauer type rule.
Co-reporter:Sean D. Springer, Luis A. Rivera-Rivera, Blake A. McElmurry, Zhongcheng Wang, Igor I. Leonov, Robert R. Lucchese, Anthony C. Legon, and John W. Bevan
The Journal of Physical Chemistry A 2012 Volume 116(Issue 4) pp:1213-1223
Publication Date(Web):December 16, 2011
DOI:10.1021/jp209870x
Transitions associated with the vibrations ν1, ν1 + νb1, ν1 + ν51, and ν1 + ν51 – ν51 of the complex OC···Cl2 have been rovibrationally analyzed for several isotopologues involving isotopic substitutions in Cl2. Spectra were recorded using a recently constructed near-infrared (4.34 to 4.56 μm), quantum-cascade laser spectrometer with cw supersonic slit jet expansion. Spectral analysis allowed precise determination of the ν51 intermolecular vibration of OC–35Cl2 to be 25.977637(80) cm–1. These results were incorporated with other previously determined data into a spectroscopic database for generation of a five-dimensional morphed potential energy surface. This compound-model morphed potential with radial shifting (CMM-RS) was then used to make more accurate predictions of properties of the OC–35Cl2 complex including De = 544(5) cm–1, D0 = 397(5) cm–1, ν3 = 56.43(4) cm–1, and νb1 = 85.43(4) cm–1. The CMM-RS potential determined for OC–Cl2 was also used to compare quantitatively many of the inherent properties of this non-covalent halogen bonded complex with those of the closely related hydrogen-bonded complex OC–HCl, which has a similar dissociation energy D0. We found that in the ground state, the CO bending amplitude is larger in OC–Cl2 than in OC–HCl.