期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 122, 期 24, 页码 5299-5310出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.8b03431
关键词
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资金
- Fundacao para a Ciencia e a Tecnologia, Portugal, via Coimbra Chemistry Centre [PEst-OE/QUI/UI0313/2014, SFRH/BPD/98132/2013]
- National Natural Science Foundation of China [11604179]
- Shandong Natural Science Foundation [ZR2016AQ18]
We have carried out a quasiclassical trajectory study of the O + NO(v) energy transfer process using DMBE potential energy surfaces for the ground-states of the (2)A' and (2)A '' manifolds. State-to-state vibrational relaxation rate constants have been computed over the temperature range 298 and 3000 K and initial vibrational states between v = 1 and 9. The momentum-Gaussian binning approach has been employed to calculate the probability of the vibrational transitions. A comparison of the calculated state-to-state rate coefficients with the results from experimental studies and previous theoretical calculations shows the relevance of the 1 (2)A '' potential energy surface to the title vibrational relaxation process.
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