Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory

2020 ◽  
Vol 152 (2) ◽  
pp. 024119 ◽  
Author(s):  
Noriyuki Minezawa ◽  
Takahito Nakajima
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Time Dependent ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Surface Hopping ◽  
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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