Algorithms for Computing Franck-Condon Overlap Integrals

Peder Thusgaard Ruhoff*, Mark A. Ratner

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

81 Scopus citations

Abstract

In a previous article [Chem. Phys. 1994, 186, 355-374], Ruhoff derived a set of recursion relations for calculating multidimensional Franck-Condon overlap integrals within the harmonic approximation, taking into account the Duschinsky mixing effect. We show here how these relations can be implemented in a computationally efficient manner.

Original languageEnglish (US)
Pages (from-to)383-392
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume77
Issue number1
DOIs
StatePublished - Mar 5 2000

Keywords

  • Absorption spectra
  • Electronic spectra
  • Franck-Condon factors
  • Vibrational overlap

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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