First-principles molecular-dynamics simulation of biphenyl under strong laser pulses by time-dependent density-functional theory

2012 ◽  
Vol 85 (6) ◽  
Author(s):  
Jun Haruyama ◽  
Chunping Hu ◽  
Kazuyuki Watanabe
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
Density Functional ◽  
Laser Pulses ◽  
Time Dependent ◽  
Dynamics Simulation ◽  
Functional Theory ◽  
Dependent Density

scholarly journals Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

Open Physics ◽  
2014 ◽  
Vol 12 (2) ◽  
Author(s):  
Pablo López-Tarifa ◽  
Marie-Anne Hervé du Penhoat ◽  
Rodophe Vuilleumier ◽  
Marie-Pierre Gaigeot ◽  
Ursula Rothlisberger ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Time Dependent ◽  
Dynamics Simulation ◽  
Functional Theory ◽  
Fragmentation Patterns ◽  
Doubly Charged ◽  
Dependent Density

AbstractWe use time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods to investigate the fragmentation of doubly ionized uracil in gas phase. Different initial electronic excited states of the dication are obtained by removing electrons from different inner-shell orbitals of the neutral species. We show that shape-equivalent orbitals lead to very different fragmentation patterns revealing the importance of the intramolecular chemical environment. The results are in good agreement with ionion coincidence measurements of uracil collision with 100 keV protons.

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