PowerPoint Presentationiopenshell.usc.edu/chem545/lectures2010/Lecture2.pdfTSI Loc DC Loc TS2 26.9...

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Transcript of PowerPoint Presentationiopenshell.usc.edu/chem545/lectures2010/Lecture2.pdfTSI Loc DC Loc TS2 26.9...

  • Adiabatic states and wave function evolution: understanding the derivative term

  • Homework: Why non-adiabatic transitions are more likely to occur when the PESs are close?

  • http://www.ch.ic.ac.uk/robb/electron_transfer.php

  • On the importance of non-adiabatic effects

    Barriers differ by 0.4 eV, but the ratio is 1:0.4 in favor of the channel with the HIGHER barrier

  • Stationary points on PES and relation to chemistry

  • Rydberg

    Dynamics on multiple surfaces in the NO dimer: Break down of Adiabatic approximation

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