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- W2077356160 abstract "The formation of gas-phase complexes by radiative association is a strongly temperature-dependent process, whose modeling provides a good test of theoretical approaches to modeling the kinetics and whose predictability is useful for temperature extrapolations. The temperature dependence of the low-pressure association rate constants, measured in the Fourier transform ion cyclotron resonance mass spectrometer, was considered for four systems, acetone/(acetone)H+, acetone-d6/(acetone-d6)D+, butanone/(butanone)H+, and NO+/3-pentanone. For the first two systems, the experimentally measured temperature range was extended down to 245 K to complement data already available for room and higher temperatures. The data for the third system above room temperature are new, while data for the final system, already available from our earlier experiments, are reconsidered here. Modeling was done by variational transition-state theory (VTST), incorporating ab initio calculations of vibrational frequencies and infrared emission intensities. The VTST-based approach gave excellent agreement with the measured values of the rate constants and their temperature dependences. The results suggest that VTST-based modeling provides an adequate description of the radiative association kinetics and can serve as an accurate approach for making binding energy estimates from experimental association results." @default.
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- W2077356160 date "1998-10-16" @default.
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- W2077356160 title "Temperature Dependence of Radiative Association Rates" @default.
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