Exact analytical expressions and numerical analysis of two-center Franck-Condon factors and matrix elements over displaced harmonic oscillator wave functions


Guseinov I. I. , Mamedov B. A. , Ekenoglu A. S.

COMPUTER PHYSICS COMMUNICATIONS, cilt.175, ss.226-231, 2006 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 175 Konu: 3
  • Basım Tarihi: 2006
  • Doi Numarası: 10.1016/j.cpc.2006.04.002
  • Dergi Adı: COMPUTER PHYSICS COMMUNICATIONS
  • Sayfa Sayıları: ss.226-231

Özet

A detailed study is undertaken, using various techniques, in deriving analytical formula of Franck-Condon overlap integrals and matrix elements of various functions of power (x(l)), exponential (exp(-2cx)) and Gaussian (exp(-cx(2))) over displaced harmonic oscillator wave functions with arbitrary frequencies. The results suggested by previous experience with various algorithms are presented in mathematically compact form and consist of generalization. The relationships obtained are valid for the arbitrary values of parameters and the computation results are in good agreement with the literature. The numerical results illustrate clearly a further reduction in calculation times.