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

^*Korrespondierende*r Autor*in für diese Arbeit

Ludwig-Maximilians-Universität München (LMU)

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › 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.

Originalsprache	Englisch
Seiten (von - bis)	347-352
Seitenumfang	6
Fachzeitschrift	Chemical Physics
Jahrgang	343
Ausgabenummer	2-3
Elektronisch veröffentlicht (E-Pub)	17 Sept. 2007
DOIs	https://doi.org/10.1016/j.chemphys.2007.08.029
Publikationsstatus	Veröffentlicht - 29 Jan. 2008
Extern publiziert	Ja

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie
Physikalische und Theoretische Chemie

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10.1016/j.chemphys.2007.08.029

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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",

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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

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