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Thermokinetic Proton Transfer and Ab Initio Studies of the [2H,S,O] + System. The Proton Affinity of HSO

โœ 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

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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