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https://hdl.handle.net/10316/10442| Title: | A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation | Authors: | Caridade, P. J. S. B. Mota, V. C. Mohallem, J. R. Varandas, A. J. C. |
Issue Date: | 7-Feb-2008 | Publisher: | American Chemical Society | Citation: | The Journal of Physical Chemistry A. 112:5 (2008) 960-965 | Abstract: | Quasi-classical trajectories have been integrated to study the vibrational relaxation of the O + NO(v) process as a function of the initial vibrational quantum number for T = 298 K, 1500 K, and 3000 K. Two reliable potential energy surfaces have been employed for the A‘ and A‘ ‘ doublet states of NO2. The calculated vibrational relaxation rate constants show a nearly v-independent behavior at room temperature and a moderate increase with v for higher temperatures. Although deviating significantly from the recommended values, good agreement with recent experimental results has been obtained. The importance of multi-quantum transitions is also analyzed. | URI: | https://hdl.handle.net/10316/10442 | ISSN: | 1089-5639 | DOI: | 10.1021/jp075419r | Rights: | openAccess |
| Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| A Theoretical Study of Rate Coefficients for the O + NO.pdf | 91.27 kB | Adobe PDF | View/Open |
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