𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Quantum-mechanical calculations on the kinetic hydrogen isotope effect

✍ Scribed by É. D. German; A. M. Kuznetsov


Book ID
112443722
Publisher
Springer
Year
1979
Tongue
English
Weight
444 KB
Volume
28
Category
Article
ISSN
1573-9171

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Kinetic isotope effects calculated with
✍ Jan Meisner; Judith B. Rommel; Johannes Kästner 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 362 KB

## Abstract The ring‐opening reaction of the cyclopropylcarbinyl radical proceeds via heavy‐atom tunneling at low temperature. We used instanton theory to calculate tunneling rates and kinetic isotope effects with on‐the‐fly calculation of energies by density functional theory (B3LYP). The accuracy