摘要
The mechanism and rate constants of the dimerization of HNCO were investigated using the ab initio method and the statistical method. It was found that there are possibly two reaction channels: {A figure is presented}{A figure is presented} The 6-31G(*)//MP2 calculated barriers show that reaction (2) is more favorable than reaction (1). The calculated rate constants indicate that reaction (2) is faster than reaction (1) by about two orders of magnitude over the temperature range 800K-1700K. The rate constant for reaction (1) is in good agreement with the experimental results.
| 源语言 | 英语 |
|---|---|
| 页（从-至） | 147-151 |
| 页数 | 5 |
| 期刊 | Journal of Molecular Structure: THEOCHEM |
| 卷 | 342 |
| 期 | C |
| DOI | |
| 出版状态 | 已出版 - 20 10月 1995 |
| 已对外发布 | 是 |
指纹
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Feng, W. L., Wang, Y., & Zhang, S. W. (1995). Theoretical study of the mechanism and rate constant of the dimerization of isocyanic acid. Journal of Molecular Structure: THEOCHEM, 342(C), 147-151. https://doi.org/10.1016/0166-1280(95)90105-1