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Ionization dynamics of orbitals and high-harmonic generation of N2 and CO molecules at the various XC potentials by TD-DFT

Koushki, A. M ; Sharif University of Technology | 2016

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  1. Type of Document: Article
  2. DOI: 10.1016/j.comptc.2016.09.019
  3. Publisher: Elsevier , 2016
  4. Abstract:
  5. High order harmonic generation is investigated for N2 and CO molecules under ten-cycle sin-squared laser pulse at 800 nm wavelength and I = 2 × 1014 W cm−2 intensity. In order to study effects of the asymptotic behavior of the exchange-correlation (XC) potentials, the time-dependent Kohn-Sham equations are numerically solved in the non-linear non-perturbative regime with four different XC potentials. Time-dependent electron localization function is used to get imaging on the temporal dependence of the electron density. Time-profile analysis was also utilized for studying long and short electron trajectories. It is found that the ionization energy values both molecules calculated by using LB94 and LBα potentials have good agreement with the experimental values
  6. Keywords:
  8. Source: Computational and Theoretical Chemistry ; Volume 1095 , 2016 , Pages 104-111 ; 2210271X (ISSN)
  9. URL: http://www.sciencedirect.com/science/article/pii/S2210271X16303607?via%3Dihub