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,
โฆ LIBER โฆ
Primary and Solvent Kinetic Isotope Effects in the Water-Assisted Tautomerization of Formamidine: An ab Initio Direct Dynamics Study
โ Scribed by Bell, Robert L.; Truong, Thanh N.
- Book ID
- 127280252
- Publisher
- American Chemical Society
- Year
- 1997
- Tongue
- English
- Weight
- 210 KB
- Volume
- 101
- Category
- Article
- ISSN
- 1089-5639
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Direct ab initio dynamic calculations are performed on the reactions of atomic hydrogen with GeD(n)(CH(3))(4-n) (n = 1-4) over the temperature range 200-2000 K at the PMP4SDTQ/6-311 +G(3df,2p)//MP2/6-31 +G(d) (for n = 2-4) and G2//MP2/6-31 +G(d) (for n = 1) levels. The corresponding k(H)/k(D) ratios