Ultrafast nonadiabatic fragmentation dynamics of biomolecules

28th International Conference on Photonic, Electronic and Atomic Collisions

López-Tarifa, Pablo^1 ; Grzegorz, Dariusz^2 ; Piekarski^2 ; Rossich, Estefanía^2 ; Penhoat, Marie-Anne Hervé Du^3 ; Vuilleumier, Rodolphe^4 ; Gaigeot, Marie-Pierre^5,6 ; Tavernelli, Ivano^1 ; Politis, Marie-Françoise^5 ; Wang, Yang^7 ; Díaz-Tendero, Sergio^2 ; Martín, Fernando^2,7 ; Alcamí, Manuel^2,7

École Polytechnique Fédérale de Lausanne, EPFL SB-ISIC-LCBC-BCH, Lausanne

1015, Switzerland^1

Departamento de Química, Universidad Autónoma de Madrid, Módulo 13, Madrid

28049, Spain^2

IMPMC UMR-CNRS 7590, Université Pierre et Marie Curie, 4 place Jussieu, Paris

75005, France^3

École Normale Supérieure, Département de Chimie, UMR 8640 CNRS-ENS-UPMC, Paris

75005, France^4

LAMBE, UMR-CNRS 8587, Université Evry Val d'Ssonne, Blvd F. Mitterrand, Evry

91025, France^5

Institut Universitaire de France, 103 Blvd St Michel, Paris

75005, France^6

Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia), Cantoblanco, Madrid

28049, Spain^7

关键词: Charge redistribution;    Chemical environment;    Femtoseconds;    Molecular dynamics methods;    Non-adiabatic effect;    Nonadiabatic fragmentation;    Time dependent density functional theory;    Ultra-fast;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/488/1/012037/pdf
DOI  :  10.1088/1742-6596/488/1/012037

来源: IOP

【 摘 要 】

Fragmentation of doubly charged biomolecules, uracil and amino acids, has been investigated using different ab inito Molecular Dynamics Methods. Time-Dependent Density Functional Theory Molecular Dynamics give a description of the non-adiabatic effects, the charge redistributions that occur in the first few femtoseconds and reveal the importance of the chemical environment. The combination of different techniques allow us to interpret the complex multicoincident spectra obtained experimentally when the molecules collides with ions or are excited with synchrotron radiation.