Core-polarization effects in molecular high harmonic generation

Details Core-polarization effects in molecular high harmonic generation Core-polarization effects in molecular high harmonic generation

Feb 2008

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2008njph...10b5035j&link_type=abstract

New Journal of Physics, Volume 10, Issue 2, pp. 025035 (2008).

Physics

6

Scientific paper

By comparing three-dimensional multi-electron calculations with several simplifying models, we show that polarization of the molecular ion can crucially contribute to the high harmonic spectra of molecules. We solve the time-dependent Schrödinger equation for diatomic model molecules with up to 4 active electrons using the multi-configuration time-dependent Hartree Fock method. Single electron models fail to reproduce the harmonic spectra as they do not account for polarization of the multi-electron ionic core by the laser field. We find the dominant mechanism in the modification of the recombination dipole matrix element, while ionization is only mildly affected.

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