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Keywords:

  • multidimensional Franck–Condon factor;
  • harmonic oscillator;
  • Duschinsky effect;
  • photoelectron spectra

Abstract

Including binomial expansion theorems, we present an analytical formula for calculating Franck–Condon (FC) factors of two-dimensional (2D) harmonic oscillators including the Duschinsky effect. The FC principle has various practical applications in quantum modeling of electronic spectra of polyatomic molecules. The 2D FC factors are expressed through the binomial coefficients. Use of the memory of the computer for the calculation of binomial coefficients may extend the limits to large arguments for users and result in speeder calculation, should such limits be required in practice. Accurate numerical results are provided to validate the proposed algorithm. © 2012 Wiley Periodicals, Inc.