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    • Zero-point energy conservation in classical trajectory simulations: Application to H2CO 

      Lee, Kin Long Kelvin; Quinn, Mitchell S; Kolmann, Stephen J; Kable, Scott H; Jordan, Meredith j T (American Institute of Physics, 2018-05-21)
      A new approach for preventing zero-point energy (ZPE) violation in quasi-classical trajectory (QCT) simulations is presented and applied to H2CO “roaming” reactions. Zero-point energy may be problematic in roaming reactions ...