Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene
 
research article

Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene

Prlj, Antonio  
•
Begušić, Tomislav  
•
Zhang, Zhan Tong  
Show more
March 2, 2020
Journal of Chemical Theory and Computation

Azulene is a prototypical molecule with ananomalousfluorescence from the second excited electronic state,thus violating Kasha’s rule, and with an emission spectrum thatcannot be understood within the Condon approximation. To betterunderstand the photophysics and spectroscopy of azulene andother nonconventional molecules, we developed a systematic,general, and efficient computational approach combining thesemiclassical dynamics of nuclei withab initioelectronic structure.First, to analyze the nonadiabatic effects, we complement thestandard population dynamics by a rigorous measure ofadiabaticity, estimated with the multiple-surface dephasing representation. Second, we propose a new semiclassical method forsimulating non-Condon spectra, which combines the extended thawed Gaussian approximation with the efficient single-Hessianapproach. S1←S0and S2←S0absorption and S2→S0emission spectra of azulene, recorded in a new set of experiments, agree verywell with our calculations. Wefind that accuracy of the evaluated spectra requires the treatment of anharmonicity, Herzberg−Teller,and mode-mixing effects.

  • Files
  • Details
  • Metrics
Loading...
Thumbnail Image
Name

azulene_manuscript.pdf

Access type

openaccess

License Condition

CC BY

Size

1.34 MB

Format

Adobe PDF

Checksum (MD5)

ab907c40b7ca99741fee69120c479b7d

Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés