• 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
      Published 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 ...
      Open Access
      Article