Skip to main content
Article
Perturbations of Proton Transfer Potentials Caused by Polar Molecules
international Journal of Quantum Chemistry (1989)
  • Steve Scheiner, Utah State University
  • R. Wang
  • L. Wang
Abstract

The influence of polar molecules on the proton transfer potential within a H-bonded system is studied by ab initio methods. An external HF molecule is placed in various locations in the vicinity of the (H2OH ·· OH2)+ system. It was found that for most positions the effects on the proton transfer potential could be reproduced very accurately by replacing the full HF molecule by a simple point dipole of magnitude equal to the moment of HF. This result implies that the effects of HF are primarily electrostatic and, further, that attempts to model a large array of solvent molecules by a collection of point dipoles are likely to be successful. The only exceptions occur when H-bonding is possible between HF and (H2OH ·· OH2)+. In these cases, the transfer potential is altered to a significantly greater degree by the HF molecule than by the point dipole. It is only when the pertinent H-bonding atoms approach within about 3 Å that the effects of forces other than electrostatic become noticeable.

Keywords
  • Proton,
  • transfer,
  • potentials,
  • polar,
  • molecules,
  • perturbations
Disciplines
Publication Date
1989
Citation Information
Steve Scheiner, R. Wang and L. Wang. "Perturbations of Proton Transfer Potentials Caused by Polar Molecules" international Journal of Quantum Chemistry Vol. 36 Iss. Quantum Biology Symposium 16 (1989)
Available at: http://works.bepress.com/steve_scheiner/275/