Quantum simulation of nuclear rearrangement in electron transfer reactions.
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(NH(3))(6) (2+) + Co(NH(3))(6) (3+) --> Co(NH(3))(6) (3+) + Co(NH(3))(6) (2+) and Ru(NH(3))(6) (2+) + Ru(NH(3))(6) (3+) --> Ru(NH(3))(6) (3+) + Ru(NH(3))(6) (2+). 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.
Department of Chemistry, University of Houston-University Park, Houston, TX 77204-5641.
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Zheng
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McCammon
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Wolynes