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Ab initio study of proton transfer in [H3N−H−NH3]+ and [H3N−H−OH2]+

✍ Scribed by Lukasz Jaroszewski; Bogdan Lesyng; John J. Tanner; J.Andrew McCammon

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
605 KB
Volume
175
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 separations of 2.25-3.25 A. At fixed monomer separations, H is moved along the intermonomer axis, thus mapping out the proton transfer potential energy surface. For the ammonia dimer, the energy for displacements of H perpendicular to the N-N axis are also calculated. For the ammonia-water dimer, two different binding geometries for the water molecule are considered. All data are fit to analytical functions. We discuss the effects of squeezing and stretching the donor-acceptor distance on proton transfer.

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