An automated exploration of the isomerization and dissociation pathways of (E)-1,2-dichloroethene cations and anions

作者：Kishimoto Naoki^*; Nishi Yuito

来源：Chemical Physics Letters, 2017, 674: 77-85.

DOI：10.1016/j.cplett.2017.02.046

Isomerization and dissociation pathways after the photoionization or electron attachment of (E)-1,2-dichloroethene were calculated with an automated exploration method utilizing a scaled hypersphere search of the anharmonic downward distortion following algorithm at the UB3LYP/6-311G(2d,d,p) level of theory. The potential energies of transition states and dissociation channels were calculated by a composite method ((RO)CBS-QB3) and compared with the breakdown diagrams and electron attachment spectra observed in previous spectroscopic studies. The results of single point calculations with several DFT and post-SCF methods are compared using the root mean square deviations from the (RO)CBS-QB3 energies for six states of anionic dichloroethene.

• 出版日期2017-4-16