Solvent effect on the potential surface of the proton transfer in [H3NHNH3]+
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 491–499, 13/20 March 1993
How to Cite
Gao, J. (1993), Solvent effect on the potential surface of the proton transfer in [H3NHNH3]+. Int. J. Quantum Chem., 48: 491–499. doi: 10.1002/qua.560480847
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 15 MAR 1993
Statistical mechanics Monte Carlo simulations of the proton transfer in [H3NHNH3]+ in aqueous solution have been carried out using the combined quantum mechanical and molecular mechanical AM1/TIP3P potential. As in the gas phase, squeezing and stretching motions of the donor–acceptor distance have profound effects on the proton transfer. Solvation increases the activation free energy of the proton transfer by 3 kcal/mol over that in the gas phase. The results suggest that the combined QM/MM potential may be used in models that treat the proton motion quantum mechanically and the solvent dynamics classically. © 1993 John Wiley & Sons, Inc.