期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：1989
卷号：86
期号：17
页码：6441-6444
DOI：10.1073/pnas.86.17.6441
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：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.
