Excited state dynamics in pyrrole-water clusters: First-principles simulation

Irmgard Frank; Konstantina Damianos

doi:10.1016/j.chemphys.2007.08.029

Excited state dynamics in pyrrole-water clusters: First-principles simulation

Irmgard Frank^*
, Konstantina Damianos

^*Corresponding author for this work

Ludwig-Maximilians-Universität München (LMU)

Research output: Contribution to journal › Article › Research › peer review

Abstract

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.

Original language	English
Pages (from-to)	347-352
Number of pages	6
Journal	Chemical Physics
Volume	343
Issue number	2-3
E-pub ahead of print	17 Sept 2007
DOIs	https://doi.org/10.1016/j.chemphys.2007.08.029
Publication status	Published - 29 Jan 2008
Externally published	Yes

Keywords

Car-Parrinello scheme
Clusters
Density functional theory
Excited state dynamics
Molecular dynamics
Pyrrole
Solvated electrons

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.chemphys.2007.08.029

Cite this

@article{62c252de1a154e05a16961edc37fece2,

title = "Excited state dynamics in pyrrole-water clusters: First-principles simulation",

abstract = "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.",

keywords = "Car-Parrinello scheme, Clusters, Density functional theory, Excited state dynamics, Molecular dynamics, Pyrrole, Solvated electrons",

author = "Irmgard Frank and Konstantina Damianos",

note = "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, {\textquoteleft}Manipulation von Materie auf der Nanometerskala{\textquoteright}, SFB 749, {\textquoteleft}Dynamik und Intermediate molekularer Transformationen{\textquoteright}) and by the excellence cluster {\textquoteleft}Nanosystems Initiative Munich{\textquoteright} is gratefully acknowledged.",

year = "2008",

month = jan,

day = "29",

doi = "10.1016/j.chemphys.2007.08.029",

language = "English",

volume = "343",

pages = "347--352",

journal = "Chemical Physics",

issn = "0301-0104",

publisher = "Elsevier BV",

number = "2-3",

}

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 - https://www.scopus.com/pages/publications/38649083781

U2 - 10.1016/j.chemphys.2007.08.029

DO - 10.1016/j.chemphys.2007.08.029

M3 - Article

AN - SCOPUS:38649083781

SN - 0301-0104

VL - 343

SP - 347

EP - 352

JO - Chemical Physics

JF - Chemical Physics

IS - 2-3

ER -

Excited state dynamics in pyrrole-water clusters: First-principles simulation

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Cite this