Theoretical study of the mechanism and rate constant of the dimerization of isocyanic acid
โ Scribed by Wen-Lin Feng; Yan Wang; Shao-Wen Zhang
- Book ID
- 113258864
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 332 KB
- Volume
- 342
- Category
- Article
- ISSN
- 0166-1280
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๐ SIMILAR VOLUMES
Photolysis and pyrolysis of HNCO have been investigated with the ab initio molecular orbital method. The geometries are optimized with the MP2 gradient technique. The matrix elements of the spin-orbit are calculated and the results show that this interaction is the important mechanism for ground-sta
Using BAC-MP4 potential-surface parameters, supplemented by an MP2 normal-mode analysis at one transition state, and statistical theoretical methods, we have computed thermal rate coefficients for the reactions, (1) Over the entire temperature range considered, 300 K < T < 3300 K, reaction (2) is