Chemical Physics Letters, Vol.653, 47-53, 2016
Sub-femtosecond nuclear dynamics and high-harmonic generation: Can muonated species be used as a probe of isotope effects?
Sub-femtosecond nuclear dynamics and high-order harmonic generation (HHG) studies are reported for the (X) over tilde B-2(1) and (A) over tilde (2)A(1) states of Mu(2)O(+). The photoelectron spectra and autocorrelation functions are calculated by solving the time-dependent Schrodinger equation, and the HHG signals from the autocorrelation functions for the two cationic states. Good agreement is observed with our earlier studies, with the autocorrelation function ratios revealing maxima as a function of time. Expectation values of bond lengths and bond angle show quasiperiodic oscillations that reflect repeated passages of the wavepacket at minima of the potential surfaces, thence being responsible for the HHG peaks. (C) 2016 Elsevier B.V. All rights reserved.