Quantum simulation of nuclear rearrangement in electron transfer reactions
Open Access
- 1 September 1989
- journal article
- research article
- Published by Proceedings of the National Academy of Sciences in Proceedings of the National Academy of Sciences
- Vol. 86 (17) , 6441-6444
- https://doi.org/10.1073/pnas.86.17.6441
Abstract
A quantum simulation scheme based on the path integral molecular dynamics technique has been used to calculate the effective activation energies associated with nuclear rearrangement in the electron transfer reactions Co(NH3)62+ + Co(NH3)63+ → Co(NH3)63+ + Co(NH3)62+ and Ru(NH3)62+ + Ru(NH3)63+ → Ru(NH3)63+ + Ru(NH3)62+. Even with a simple Hamiltonian and short time dynamic simulations, the results are in satisfactory agreement with other theoretical calculations. This simulation approach can be used in chemical and biological systems where the reactions are largely controlled by nuclear rearrangements, such as those of electron transfer reactions in some electron carrier proteins.This publication has 1 reference indexed in Scilit:
- Interaction Models for Water in Relation to Protein HydrationPublished by Springer Nature ,1981