Numerical Simulations of Free Radical Reactions

Details Numerical Simulations of Free Radical Reactions Numerical Simulations of Free Radical Reactions

1997-08-20

arxiv.org/abs/physics/9708022v1

In "General Aspects of Free Radical Chemistry", ed. Z. Alfassi, (Wiley 1997)

Physics

Chemical Physics

38 pages, 5 Figures

Scientific paper

We present an overview of the role of quantum coherence in influencing nonadiabatic processes in the condensed phase. Equations of motion for mixed quantum-classical dynamics are derived from the Consistent Histories interpretation of quantum mechanics. Application of the methods toward computing the excited state lifetime of an excess electron in water and heavy water provides a unique demonstration of our method.

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