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Ab initio potential energy functions for proton transfer in [H3N … H … NH3]+ and [H3N … H … OH2]+

✍ Scribed by L. Jaroszewski; B. Lesynga; J.A. McCammon

Book ID
113257945
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
535 KB
Volume
283
Category
Article
ISSN
0166-1280

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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

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