Global reaction route mapping on potential energy surfaces of formaldehyde, formic acid, and their metal-substituted analogues.

@article{Ohno2006GlobalRR,
  title={Global reaction route mapping on potential energy surfaces of formaldehyde, formic acid, and their metal-substituted analogues.},
  author={Koichi Ohno and Satoshi Kazuhiko Maeda},
  journal={The journal of physical chemistry. A},
  year={2006},
  volume={110 28},
  pages={8933-41}
}
Global reaction route mapping of equilibrium structures, transition structures, and their connections on potential energy surface (PES) has been done for MCHO (M = H, Li, Na, Al, Cu) and HCO2M (M = H, Li). A one-after-another technique based on the scaled hypersphere search method has been successfully applied to exploring unknown chemical structures… CONTINUE READING