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Ab Initio Characterization of [H 3 N·BH 3 ] 2 , [H 3 N·AlH 3 ] 2 , and [H 3 N·GaH 3 ] 2

✍ Scribed by Cramer, Christopher J.; Gladfelter, Wayne L.

Book ID
121414710
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
115 KB
Volume
36
Category
Article
ISSN
0020-1669

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Ab initio study of proton transfer in [H
Ab initio study of proton transfer in [H3N−H−NH3]+ and [H3N−H−OH2]+
✍ Lukasz Jaroszewski; Bogdan Lesyng; John J. Tanner; J.Andrew McCammon 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 605 KB

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