Vibronic coupling simulations for linear and nonlinear optical processes: Theory

Daniel W. Silverstein, Lasse Jensen

Research output: Contribution to journalArticlepeer-review

74 Scopus citations


A comprehensive vibronic coupling model based on the time-dependent wavepacket approach is derived to simulate linear optical processes, such as one-photon absorbance and resonance Raman scattering, and nonlinear optical processes, such as two-photon absorbance and resonance hyper-Raman scattering. This approach is particularly well suited for combination with first-principles calculations. Expressions for the Franck-Condon terms, and non-Condon effects via the Herzberg-Teller coupling approach in the independent-mode displaced harmonic oscillator model are presented. The significance of each contribution to the different spectral types is discussed briefly.

Original languageEnglish (US)
Pages (from-to)152-202
Number of pages51
JournalJournal of Chemical Physics
Issue number6
StatePublished - Feb 14 2012

All Science Journal Classification (ASJC) codes

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


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