The H–NCO bond energy and ΔH0f (NCO) from photoionization mass spectrometric studies of HNCO and NCO
The H–NCO bond energy and ΔH0f (NCO) from photoionization mass spectrometric studies of HNCO and NCO
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HNCO 和 NCO 光电离质谱研究中的 H-NCO 键能和 ΔH0f (NCO)
DOI：
10.1063/1.466281
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发表时间：
1994
期刊：
影响因子：
--
通讯作者：
J. Berkowitz
中科院分区：
文献类型：
--
作者：
B. Ruscic;J. Berkowitz
用光电离质谱法研究HNCO的电离势（ipp）（HNCO）=11.595±0.005 eV，外观电位（ap）（NCO+/HNCO）≤16.532±0.011 eV。对NCO（由F+HNCO产生）的类似研究得出，I.P. (NCO)=11.759±0.006 eV。结果表明，D0 (H-NCO)≤110.1±0.3 kcal/mol。进一步的分析可以推断28.4±0.5 kcal/mol≤ΔHf00 (NCO)≤32.8±0.7 kcal/mol。讨论了这些结果对NOx还原过程动力学建模的意义。
A photoionization mass spectrometric study of HNCO yields the ionization potential (I.P.) (HNCO)=11.595±0.005 eV and the appearance potential (A.P.) (NCO+/HNCO)≤16.532±0.011 eV at 0 K. A similar study of NCO (generated by F+HNCO) gives I.P. (NCO)=11.759±0.006 eV. These observations lead to D0 (H–NCO)≤110.1±0.3 kcal/mol. Additional analysis enables one to infer 28.4±0.5 kcal/mol ≤ ΔHf00 (NCO)≤32.8±0.7 kcal/mol. The implication of these results for kinetic modeling of the processes for reduction of NOx is discussed.