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Ionization Dynamics of the Small-Sized Water Clusters: A Direct Ab Initio Trajectory Study †

✍ Scribed by Tachikawa, Hiroto

Book ID
125896524
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
553 KB
Volume
108
Category
Article
ISSN
1089-5639

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✍ Robert L. Bell; Deni L. Taveras; Thanh N. Truong; Jack Simons 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 341 KB 👁 2 views

Direct ab initio dynamics calculations based on a canonical variational transition-state theory with several multidimensional semiclassical tunneling approximations were carried out to obtain rate constants for the water-assisted tautomerization of formamide. The accuracy of the density functionals,