Ab initio study of the dissociation of formyl cyanide
โ Scribed by Nai-yuan Chang; Chin-hui Yu
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 429 KB
- Volume
- 242
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
The possible unimolecular reactions of formyl cyanide (CHOCN ) in its ground state have been investigated with ab initio method, at the level of MP4 (SDTQ ) /6-3 lG\*//HF/6-3 1 G\*. Our theoretical analysis indicated that in the case of unimolecular reaction pathways, CHOCN is rather stable at room
The equilibrium geometries and fundamental frequencies of Na S are calculated at HF, 2 ลฝ . ลฝ . ลฝ . MP2 FC, FU , and MP3 with the 6-31G d basis set and at HF and MP2 FC, FU with the ลฝ . ลฝ . ลฝ . 6-31G d basis set, respectively. The total energy at MP2 FU r6-31G d -optimized ลฝ . ลฝ . ลฝ . geometry is com