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A comparative QCISD(T), DFT and MCSCF study of the unimolecular, decomposition of the N-chloro-α-glycine anion in gas phase

✍ Scribed by J. J. Queralt, V. S. Safont, V. Moliner, J. Andrés

Book ID
120749999
Publisher
Springer
Year
1996
Tongue
English
Weight
616 KB
Volume
94
Category
Article
ISSN
1432-2234

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✍ J. Andrés; J. J. Queralt; V. S. Safont; M. Canle; J. A. Santaballa 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 637 KB

The unimolecular decomposition of substituted N-chloro-a-glycine anions was examined by an ab initio method using the 6-31G\* basis set to obtain an insight into the relationship between transition-state structure and reactivity. The complete potential energy surface was explored and the stationary