A new global reaction route map on the potential energy surface of H(2)CO with unrestricted level

作者：Maeda Satoshi; Ohno Koichi^*

来源：Chemical Physics Letters, 2008, 460(1-3): 55-58.

DOI：10.1016/j.cplett.2008.06.003

The potential energy surface (PES) of H(2)CO has been revisited by the anharmonic downward distortion following algorithm, where an unrestricted ab initio method was employed during the automated exploration. Some structures previously reported on the PES of restricted theories were found to be open-shell species, and new local minima and first-order saddle points were discovered in high energy regions related to radical fragments which are important in high energy processes such as combustion.

• 出版日期2008-7-20