Investigation of intense femto-second laser ionization and dissociation of methane with time-dependent density-functional approach

Irani, E ; Sharif University of Technology

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  1. Type of Document: Article
  2. DOI: 10.1016/j.cplett.2014.04.039
  3. Abstract:
  4. Three dimensional calculations of electronic dynamics of CH4 in a strong laser field are presented with time-dependent density-functional theory. Time evolution of dipole moment and electron localization function is presented. The dependence of dissociation rate on the laser characters is shown and optimal effective parameters are evaluated. The optimum field leads to 76% dissociation probability for Gaussian envelope and 40 fs (FWHM) at 10 16 W cm-2. The dissociation probability is calculated by optimum convolution of dual short pulses. By combining of field assisted dissociation process and Ehrenfest molecular dynamics, time variation of bond length, velocity and orientation effect are investigated
  5. Keywords:
  6. Methane ; Molecular dynamics ; Density-functional approach ; Dissociation probability ; Dissociation process ; Effective parameters ; Electron localization function ; Electronic dynamics ; Three-dimensional calculations ; Time dependent density functional theory ; Dissociation
  7. Source: Chemical Physics Letters ; Vol. 604 , 2014 , Pages 60-67 ; ISSN: 00092614
  8. URL: http://www.sciencedirect.com/science/article/pii/S0009261414003194