Rate coefficients of roaming reaction H+MgH using ring polymer molecular dynamics

@article{Yang2020RateCO,
  title={Rate coefficients of roaming reaction H+MgH using ring polymer molecular dynamics},
  author={Hongyin Yang and Wenbin Fan and Junhua Fang and Jianing Song and Yongle Li},
  journal={arXiv: Chemical Physics},
  year={2020}
}
The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients of the two-channel roaming reaction H + MgH. Both reaction channels, tight and roaming, are explicitly considered. This is a pioneering attempt of exerting RPMD method to multi-channel reactions. With the help of a newly developed optimization-interpolation protocol for preparing the initial structures and adaptive protocol for choosing the force constants, we have successfully obtained the thermal… Expand
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