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Correlation between proton transfer and solvent motion in the (H3O2)− species

✍ Scribed by J.L. Andrés; M. Durán; A. Lledós; J. Bertrán

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
337 KB
Volume
124
Category
Article
ISSN
0009-2614

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✦ Synopsis

The (H,O,)-and (H,O,)-(H,O), species have been studied by ab initio 4-31G calculations. The solvent parameters have been found to intervene in the reaction coordinate, showing a correlation between the proton-transfer process and the solvent motion.

📜 SIMILAR VOLUMES

Quantum dynamics of proton transfer in t
Quantum dynamics of proton transfer in the H3O+H2O complex
✍ A. Lami; G. Villani 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 500 KB

We have studied the quantum dynamics of proton transfer in the hydrogen-bonded complex HaOf-Ha0 using a previously computed three-dimensional potential energy surface. The two coordinates considered are the distance of the hydrogen atom from the O-O midpoint and the O-O distance, for a linear O-H-O