TY - JOUR

T1 - Excited state dynamics in pyrrole-water clusters

T2 - First-principles simulation

AU - Frank, Irmgard

AU - Damianos, Konstantina

N1 - Funding Information: We thank Wolfgang Domcke for bringing the research subject to our attention and for valuable discussions and help. Financial support by the Deutsche Forschungsgemeinschaft (SFB 486, ‘Manipulation von Materie auf der Nanometerskala’, SFB 749, ‘Dynamik und Intermediate molekularer Transformationen’) and by the excellence cluster ‘Nanosystems Initiative Munich’ is gratefully acknowledged.

PY - 2008/1/29

Y1 - 2008/1/29

N2 - The excited state dynamics in pyrrole-water clusters is investigated using restricted open-shell Kohn-Sham theory. While the isolated pyrrole molecule dissociates in the excited state, no dissociation is observed in the presence of water molecules. Instead an electron is transferred to water and moves as solvated electron between the water molecules. The results are compared to data obtained from other first-principles and ab initio calculations.

AB - The excited state dynamics in pyrrole-water clusters is investigated using restricted open-shell Kohn-Sham theory. While the isolated pyrrole molecule dissociates in the excited state, no dissociation is observed in the presence of water molecules. Instead an electron is transferred to water and moves as solvated electron between the water molecules. The results are compared to data obtained from other first-principles and ab initio calculations.

KW - Car-Parrinello scheme

KW - Clusters

KW - Density functional theory

KW - Excited state dynamics

KW - Molecular dynamics

KW - Pyrrole

KW - Solvated electrons

UR - http://www.scopus.com/inward/record.url?scp=38649083781&partnerID=8YFLogxK

U2 - 10.1016/j.chemphys.2007.08.029

DO - 10.1016/j.chemphys.2007.08.029

M3 - Article

AN - SCOPUS:38649083781

VL - 343

SP - 347

EP - 352

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

IS - 2-3

ER -