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

Naoki Kishimoto, Yuito Nishi

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)77-85
Number of pages9
JournalChemical Physics Letters
Volume674
DOIs
Publication statusPublished - 2017 Jan 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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