The role of the natural transition orbital density in the S0 → S1 and S0 → S2 transitions of fulvene with next generation QTAIM

Liling Wang, Alireza Azizi, Tianlv Xu, Michael Filatov, Steven R. Kirk, Martin J. Paterson, Samantha Jenkins

Research output: Contribution to journalArticle

Original languageEnglish
Article number137556
JournalChemical Physics Letters
Volume751
Early online date4 May 2020
DOIs
Publication statusPublished - 16 Jul 2020

Keywords

  • Excited state
  • Fulvene
  • Natural transition orbital
  • QTAIM

ASJC Scopus subject areas

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

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