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Ab initio calculations on the energy of activation and tunneling in the automerization of cyclobutadiene

✍ Scribed by Čársky, Petr; Bartlett, Rodney J.; Fitzgerald, George; Noga, Jozef; Špirko, Vladimír


Book ID
125885185
Publisher
American Institute of Physics
Year
1988
Tongue
English
Weight
693 KB
Volume
89
Category
Article
ISSN
0021-9606

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AB initio calculations on the hydration
✍ Shigeru Ikuta 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 371 KB

The energies of the hydrated I3r-ion for coordination numbers up to 4 hate been calculated with an ab initio hf0 method. The most favorable orientation is the ion-dipole one. in contrast to the H-bonded orientation for C17HaO) and F7HzO). The hydration energies cafcufa~ed in this study are in fair