Nicola Stein, Christof Hättig and Bernd Artur Heß
Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstr. 12, D-53115 Bonn, Germany

Chem. Phys. 225, 309-317 (1997)
Received 5 June 1997. Availabel online 27 Maz 1998.

We present a new inversion procedure for the dispersion integral equation relating the total photoabsorption cross section to the frequency-dependent (dynamic) polarizability of an atom or molecule. Together with a reliable method to calculate the latter, this opens a way to the calculation of photoabsorption cross sections for comples molecules. We assess the reliability of the new inversion method by inverting the response functions for Ar, Kr, N₂ and CO as obtained by the time-dependent second-order Møller-Plesset method and comparing with other theoretical and experimental results.

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• Correlated frequency-dependent polarizabilities and dispersion coefficients in the time-dependent second-order Møller-Plesset approximation
  
  

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