Insight into global reaction mechanism of [C2, H4, O] system from ab initio calculations by the scaled hypersphere search method.

@article{Yang2007InsightIG,
  title={Insight into global reaction mechanism of [C2, H4, O] system from ab initio calculations by the scaled hypersphere search method.},
  author={Xia Yang and Satoshi Kazuhiko Maeda and Koichi Ohno},
  journal={The journal of physical chemistry. A},
  year={2007},
  volume={111 23},
  pages={5099-110}
}
A detailed computational study is performed on the singlet potential energy surface (PES) for possible isomerization and dissociation reactions of CH(3)CHO at the DFT (B3LYP/6-311++G(d,p)) and CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) levels. The pathways around the equilibrium structures can be discovered by the scaled hypersphere search (SHS) method, which… CONTINUE READING