Mode specificity for the dissociative chemisorption of H2O on Cu(111): a quantum dynamics study on an accurately fitted potential energy surface.

@article{Liu2016ModeSF,
  title={Mode specificity for the dissociative chemisorption of H2O on Cu(111): a quantum dynamics study on an accurately fitted potential energy surface.},
  author={Tianhui Liu and Zhaojun Zhang and Bina Fu and Xueming Yang and Donghui Zhang},
  journal={Physical chemistry chemical physics : PCCP},
  year={2016},
  volume={18 12},
  pages={8537-44}
}
The mode-specific dynamics for the dissociative chemisorption of H2O on Cu(111) is first investigated by seven-dimensional quantum dynamics calculations, based on an accurately fitted potential energy surface (PES) recently developed by neural network fitting to DFT energy points. It is indicated that excitations in all three vibrational modes have a… CONTINUE READING