Thermokinetic Proton Transfer and Ab Initio Studies of the [2H,S,O] + System. The Proton Affinity of HSO
โ Scribed by Decker, Brian K.; Adams, Nigel G.; Babcock, Lucia M.; Crawford, T. Daniel; Schaefer, Henry F.
- Book ID
- 126437552
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 139 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The total atomization energy and proton affinity of NH3 have been subjected to an extensive convergence study involving basis sets of up to spdfgh quality. Our best extrapolated ~ Do = 276.5 kcal/mol lies only 0.2 kcal/mol below the experimental value. Our recommended value for PA298, 203.9-t-0.3 kc
Quantum mechanical ab initio calculations at the MP2/6-3 lG\* level are performed on two proton bound dimer systems, [HsN-H-NHs]+ and [ H2N-H-OH,] +. Several calculations using a medium-size polarized basis set were performed as a check of the 6-3 IG\* results. Energies are calculated at heavy-atom