Quantum Chemical Topology Of The Electron Localization Function In The Field Of Attosecond Electron Dynamics

Collision of water molecule by alpha particle. Time-Dependent Density Functional Theory simulations. - 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 0.88. Full duration of movie: 5fs. 1E-1MeV_H2O_view1.mpeg - Collision of gas phase H2O with 0.05 MeV alpha particle. ELF isosurface of 0.88. Full duration of movie: 5fs. 5E-2MeV_H2O_view1.mpeg - Collision of gas phase H2O with 0.01 MeV alpha particle. ELF isosurface of 0.88. Full duration of movie: 5fs. 1E-2MeV_H2O_view1.mpeg Collision of guanine molecule by alpha particle. Time-Dependent Density Functional Theory simulations. 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

Related Organizations

University of Paris-Saclay
France
Laboratoire de Chimie Physique
France
University of Paris-Sud
France
French National Centre for Scientific Research
France

Keywords

quantum chemical topology, attosecond electron dynamics, radiation damages, DNA base, Real-Time TDDFT

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