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The Structure of DMF · HCl and DMF · (HCl)2 Complexes according to ab initio Calculations

✍ Scribed by I. S. Kislina; N. B. Librovich; V. D. Maiorov; E. G. Tarakanova; G. V. Yukhnevich


Book ID
110398488
Publisher
Springer
Year
2002
Tongue
English
Weight
33 KB
Volume
43
Category
Article
ISSN
0023-1584

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Ab initio electronic structure calculati
✍ M.A. Vincent; J.N.L. Connor; Mark S. Gordon; George C. Schatz 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 643 KB

Properties of the stationary points on the potential energy surface of the ClHCl and HClz systems have been calculated by several ab initio methods using large basis sets with extensive treatment of electron correlation. The most accurate results are consistent with experimental barrier estimates fo