Published December 20, 2017 | Version v2
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Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics

Authors/Creators

  • 1. Laboratoire de Chimie Physique, Université Paris Sud, CNRS, Université Paris Saclay.

Description

Movies accompaning publication of the Article "Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics". Journal of Physical Chemistry Letters, ACS, DOI:10.1021/acs.jpclett.7b03379

Collision of water molecule by alpha particle. Time-Dependent Density Functional Theory simulations.

Water molecule

- Collision of gas phase H2O with 100 MeV alpha particle. ELF isosurface of 0.88.

Full duration of movie: 5fs.  1E2MeV_H2O_view1.mpeg

- Collision of gas phase H2O with 1 MeV alpha particle. ELF isosurface of 0.88.

Full duration of movie: 5fs. 1E0MeV_H2O_view1.mpeg

 

- Collision of gas phase H2O with 0.1 MeV alpha particle. ELF isosurface of 0.70.

Full duration of movie: 5fs. 1E-1MeV_H2O_view1.mpeg

- Collision of gas phase H2O with 0.05 MeV alpha particle. ELF isosurface of 0.8.

Full duration of movie: 5fs. 5E-2MeV_H2O_view1.mpeg

- Collision of gas phase H2O with 0.01 MeV alpha particle. ELF isosurface of 0.8.

Full duration of movie: 5fs. 1E-2MeV_H2O_view1.mpeg

Movies - guanine

Color code: Carbon in green, oxygen in red, nitrogen in blue, hydrogen and alpha particle in white. The ELF attractor are shown in yellow.

 

- Collision of gas phase guanine with 1 MeV alpha particle. ELF isosurface of 0.8.  Case i) the alpha particle impacts the central C=C bond. Full duration of movie: 430as. 

gua_1MeV_C=C_view1.mpeg, gua_1MeV_C=C_view2.mpeg

- Collision of gas phase guanine with 1 MeV alpha particle. ELF isosurface of 0.8.  Case ii) the alpha particle impact the 6-member ring N atom. Full duration of movie: 430as. 

gua_1MeV_6RN_view1.mpeg, gua_1MeV_6RN_view2.mpeg

- Collision of gas phase guanine with 0.1 MeV alpha particle. ELF isosurface of 0.8.  Case i) the alpha particle impacts the central C=C bond. Full duration of movie: 1.5fs. 

gua_01MeV_C=C_view1.mpeg, gua_01MeV_C=C_view2.mpeg

- Collision of gas phase guanine with 0.1 MeV alpha particle. ELF isosurface of 0.8.  Case ii) the alpha particle impact the 6-member ring N atom. Full duration of movie: 1.5fs. 

gua_01MeV_6RN_view1.mpeg, gua_01MeV_6RN_view2.mpeg

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