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A Direct ab-Initio Trajectory Study on the Ionization Dynamics of the Water Dimer

✍ Scribed by Tachikawa, Hiroto


Book ID
126271214
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
187 KB
Volume
106
Category
Article
ISSN
1089-5639

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A direct ab initio dynamics study of the
✍ Robert L. Bell; Deni L. Taveras; Thanh N. Truong; Jack Simons πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 341 KB πŸ‘ 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,