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  4. Nonadiabatic Molecular Dynamics with Solvent Effects: a LR-TDDFT QM/MM Study of Ruthenium (II) Tris(bipyridine) in Water
 
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research article

Nonadiabatic Molecular Dynamics with Solvent Effects: a LR-TDDFT QM/MM Study of Ruthenium (II) Tris(bipyridine) in Water

Tavernelli, Ivano  
•
Curchod, Basile F. E.  
•
Rothlisberger, Ursula  
2011
Chemical Physics

The previously derived trajectory-based nonadiabatic molecular dynamics scheme [E. Tapavicza, I. Tavernelli, U. Rothlisberger, Phys. Rev. Lett. 98 (2007) 023001] is extended to include the coupling of the quantum system with a classically described environment. The dynamics is performed using LR-TDDFT energies and forces computed on-the-fly together with the nonadiabatic coupling vectors needed for the propagation of the nuclear coefficients according to Tully’s fewest-switches surface hopping algorithm. The resulting LR-TDDFT-QM/MM approach is applied to the study of the ultrafast relaxation of the photoexcited singlet metal-to-ligand-charge-transfer state (1MLCT) of [Ru(bpy)3]2+ (bpy=2,2’-bipyridine) in water. The observed intersystem crossing dynamics with the triplet MLCT is in good agreement with available experimental results.

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Type
research article
DOI
10.1016/j.chemphys.2011.03.021
Web of Science ID

WOS:000297860500013

Author(s)
Tavernelli, Ivano  
•
Curchod, Basile F. E.  
•
Rothlisberger, Ursula  
Date Issued

2011

Publisher

Elsevier

Published in
Chemical Physics
Volume

391

Start page

101

Subjects

LR-TDDFT

•

QM/MM

•

Surface hopping

•

Nonadiabatic dynamics

•

Ruthenium (II) tris(bipyridine)

•

Inorganic dyes

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
March 30, 2011
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/65801
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