Isotope effects on the resonance interactions and vibrational quantum dynamics of fluoroform 12,13CHF3

Literature Information

Publication Date 2017-09-28
DOI 10.1039/C7CP04762B
Impact Factor 3.676
Authors

Sieghard Albert, Irina Bolotova, Ziqiu Chen, Csaba Fábri, Hans Hollenstein, Martin Quack


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Abstract

We report a comparison of the analysis of the low energy spectrum of 13CHF3 and 12CHF3 from the THz (FIR) range to the ν1 fundamental at high resolution (δ < 0.001 cm−1 or otherwise Doppler limited) on the basis of FTIR spectra taken both with ordinary light sources and with the synchrotron radiation from the Swiss Light Source. Several vibrational levels are accurately determined including, in particular, the 2ν4 CH-bending overtone and the ν1 CH-stretching fundamental of 13CHF3. Comparison of experimental results with those from accurate full dimensional vibrational calculations allows for a study of the time-dependent quantum dynamics of intramolecular vibrational redistribution (IVR) in the CH chromophore both on short time scales (fs) and longer time scales (ps) when coupling to the lower frequency modes becomes important and where the 12C/13C isotope effects are very large.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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