Solvation effect on the tunneling rates of proton transfer

Autor:	D. Balmaceda, J. F. Mata-Segreda, J. L. Esquivel
Rok vydání:	1992
Předmět:	Proton Chemistry Coupled motion Solvation Condensed Matter Physics Molecular physics Atomic and Molecular Physics and Optics Reaction coordinate CNDO/2 Perpendicular Axis Computational chemistry Molecule Physical and Theoretical Chemistry Quantum tunnelling
Zdroj:	International Journal of Quantum Chemistry. 44:807-815
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.560440871
Popis:	Solvation effect on the tunneling rates in the case of coupled motion of two protons along the reaction coordinate was semiempirically, CNDO/2, computed. The following molecular transition-state complexes (TSC) were studied: +AH—BH—A, where A was either NH3 or H2O and BH was HF. Solvation was modeled with water molecules attached to each side of the perpendicular axis, through the bridge HF at different distances F/O. FN and FO (on-line) distances were also varied. Lower and narrower barriers were observed with the close positioning of the solvating molecules. This effect is reflected in higher tunneling probabilities. Thus, solvation favors the tunnel phenomenon in proton-transfer processes. © 1992 John Wiley & Sons, Inc.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::24c45b25765e3ce508d6292c1ca6c533 https://doi.org/10.1002/qua.560440871 Zobrazit plný text záznamu Plný text