TY  - JOUR
A1  - Myhre, Rolf H.
A1  - Wolf, Thomas J. A.
A1  - Cheng, Lan
A1  - Nandi, Saikat
A1  - Coriani, Sonia
A1  - Gühr, Markus
A1  - Koch, Henrik
T1  - A theoretical and experimental benchmark study of core-excited states in nitrogen
JF  - The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr
N2  - The high resolution near edge X-ray absorption fine structure spectrum of nitrogen displays the vibrational structure of the core-excited states. This makes nitrogen well suited for assessing the accuracy of different electronic structure methods for core excitations. We report high resolution experimental measurements performed at the SOLEIL synchrotron facility. These are compared with theoretical spectra calculated using coupled cluster theory and algebraic diagrammatic construction theory. The coupled cluster singles and doubles with perturbative triples model known as CC3 is shown to accurately reproduce the experimental excitation energies as well as the spacing of the vibrational transitions. The computational results are also shown to be systematically improved within the coupled cluster hierarchy, with the coupled cluster singles, doubles, triples, and quadruples method faithfully reproducing the experimental vibrational structure. Published by AIP Publishing.
Y1  - 2018
U6  - https://doi.org/10.1063/1.5011148
SN  - 0021-9606
SN  - 1089-7690
VL  - 148
IS  - 6
PB  - American Institute of Physics
CY  - Melville
ER  - 
TY  - JOUR
A1  - Wolf, Thomas J. A.
A1  - Holzmeier, Fabian
A1  - Wagner, Isabella
A1  - Berrah, Nora
A1  - Bostedt, Christoph
A1  - Bozek, John
A1  - Bucksbaum, Phil
A1  - Coffee, Ryan
A1  - Cryan, James
A1  - Farrell, Joe
A1  - Feifel, Raimund
A1  - Martinez, Todd J.
A1  - McFarland, Brian
A1  - Mucke, Melanie
A1  - Nandi, Saikat
A1  - Tarantelli, Francesco
A1  - Fischer, Ingo
A1  - Gühr, Markus
T1  - Observing Femtosecond Fragmentation Using Ultrafast X-ray-Induced Auger Spectra
JF  - Applied sciences
N2  - Molecules often fragment after photoionization in the gas phase. Usually, this process can only be investigated spectroscopically as long as there exists electron correlation between the photofragments. Important parameters, like their kinetic energy after separation, cannot be investigated. We are reporting on a femtosecond time-resolved Auger electron spectroscopy study concerning the photofragmentation dynamics of thymine. We observe the appearance of clearly distinguishable signatures from thymines neutral photofragment isocyanic acid. Furthermore, we observe a time-dependent shift of its spectrum, which we can attribute to the influence of the charged fragment on the Auger electron. This allows us to map our time-dependent dataset onto the fragmentation coordinate. The time dependence of the shift supports efficient transformation of the excess energy gained from photoionization into kinetic energy of the fragments. Our method is broadly applicable to the investigation of photofragmentation processes.
KW  - ultrafast dynamics
KW  - Auger electron spectroscopy
KW  - photofragmentation
KW  - photochemistry
Y1  - 2017
U6  - https://doi.org/10.3390/app7070681
SN  - 2076-3417
VL  - 7
IS  - 7
PB  - MDPI
CY  - Basel
ER  - 
TY  - JOUR
A1  - Wolf, Thomas J. A.
A1  - Holzmeier, Fabian
A1  - Wagner, Isabella
A1  - Berrah, Nora
A1  - Bostedt, Christoph
A1  - Bozek, John
A1  - Bucksbaum, Philip H.
A1  - Coffee, Ryan
A1  - Cryan, James
A1  - Farrell, Joe
A1  - Feifel, Raimund
A1  - Martinez, Todd J.
A1  - McFarland, Brian
A1  - Mucke, Melanie
A1  - Nandi, Saikat
A1  - Tarantelli, Francesco
A1  - Fischer, Ingo
A1  - Gühr, Markus
T1  - Observing Femtosecond Fragmentation Using Ultrafast X-ray-Induced Auger Spectra
JF  - Applied Sciences
N2  - Molecules often fragment after photoionization in the gas phase. Usually, this process can only be investigated spectroscopically as long as there exists electron correlation between the photofragments. Important parameters, like their kinetic energy after separation, cannot be investigated. We are reporting on a femtosecond time-resolved Auger electron spectroscopy study concerning the photofragmentation dynamics of thymine. We observe the appearance of clearly distinguishable signatures from thymine′s neutral photofragment isocyanic acid. Furthermore, we observe a time-dependent shift of its spectrum, which we can attribute to the influence of the charged fragment on the Auger electron. This allows us to map our time-dependent dataset onto the fragmentation coordinate. The time dependence of the shift supports efficient transformation of the excess energy gained from photoionization into kinetic energy of the fragments. Our method is broadly applicable to the investigation of photofragmentation processes.
KW  - ultrafast dynamics
KW  - Auger electron spectroscopy
KW  - photofragmentation
KW  - photochemistry
Y1  - 2017
U6  - https://doi.org/10.3390/app7070681
SN  - 2076-3417
VL  - 7
IS  - 7
PB  - MDPI
CY  - Basel
ER  - 
TY  - GEN
A1  - Wolf, Thomas J. A.
A1  - Holzmeier, Fabian
A1  - Wagner, Isabella
A1  - Berrah, Nora
A1  - Bostedt, Christoph
A1  - Bozek, John
A1  - Bucksbaum, Philip H.
A1  - Coffee, Ryan
A1  - Cryan, James
A1  - Farrell, Joe
A1  - Feifel, Raimund
A1  - Martinez, Todd J.
A1  - McFarland, Brian
A1  - Mucke, Melanie
A1  - Nandi, Saikat
A1  - Tarantelli, Francesco
A1  - Fischer, Ingo
A1  - Gühr, Markus
T1  - Observing Femtosecond Fragmentation Using Ultrafast X-ray-Induced Auger Spectra
N2  - Molecules often fragment after photoionization in the gas phase. Usually, this process can only be investigated spectroscopically as long as there exists electron correlation between the photofragments. Important parameters, like their kinetic energy after separation, cannot be investigated. We are reporting on a femtosecond time-resolved Auger electron spectroscopy study concerning the photofragmentation dynamics of thymine. We observe the appearance of clearly distinguishable signatures from thymine′s neutral photofragment isocyanic acid. Furthermore, we observe a time-dependent shift of its spectrum, which we can attribute to the influence of the charged fragment on the Auger electron. This allows us to map our time-dependent dataset onto the fragmentation coordinate. The time dependence of the shift supports efficient transformation of the excess energy gained from photoionization into kinetic energy of the fragments. Our method is broadly applicable to the investigation of photofragmentation processes.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 386 
KW  - Auger electron spectroscopy
KW  - photochemistry
KW  - photofragmentation
KW  - ultrafast dynamics
Y1  - 2017
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-402692
ER  -