Hopping and jumping between potential energy surfaces

E. J. Heller, Bilha Segev, and A. V. Sergeev


Novel approaches to surface hopping (in the case where surfaces cross in classically allowed regions) and surface "jumping" (in cases where they never cross, or cross in classically forbidden regions) are discussed. Classically forbidden transitions necessarily involve discontinuous "jumps" in position or momentum or both (but so as to preserve energy). In general, the jumps are discontinuous changes in nuclear positions or momenta on the time scale of the electronic transition. After reviewing various approaches in one dimension, a phase-space approach is applied to multidimensional systems with large energy gaps, where the traditional semiclassical approaches are more difficult to apply. The concept of jumps extends the spirit of surface hopping into new regimes.

Text of the paper: PDF format, TeX file.

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Designed by A. Sergeev.