scholarly journals Effects of probe energy and competing pathways on time-resolved photoelectron spectroscopy: the ring-opening of 1,3-cyclohexadiene

2018 ◽  
Vol 20 (26) ◽  
pp. 17714-17726 ◽  
Author(s):  
Maria Tudorovskaya ◽  
Russell S. Minns ◽  
Adam Kirrander
Keyword(s):  
Molecular Dynamics ◽  
Photoelectron Spectroscopy ◽  
Ring Opening ◽  
Photoelectron Spectra ◽  
Quantum Molecular Dynamics ◽  
Time Resolved ◽  
Model Based ◽  
Competing Pathways

Photoelectron spectra for the ring-opening dynamics of 1,3-cyclohexadiene are studied using a model based on quantum molecular dynamics and the Dyson orbital approach.

scholarly journals Structural dynamics of photochemical reactions probed by time-resolved photoelectron spectroscopy using high harmonic pulses

2016 ◽  
Vol 194 ◽  
pp. 147-160 ◽  
Author(s):  
Ryo Iikubo ◽  
Taro Sekikawa ◽  
Yu Harabuchi ◽  
Tetsuya Taketsugu
Keyword(s):  
Photoelectron Spectroscopy ◽  
Ring Opening ◽  
Potential Energy Surfaces ◽  
High Harmonic ◽  
Photochemical Reactions ◽  
Photoelectron Spectra ◽  
Time Resolved ◽  
Photon Excitation ◽  
Energy Surfaces ◽  
Sigma Bond

Femtosecond ring-opening dynamics of 1,3-cyclohexadiene (CHD) in gas phase upon two-photon excitation at 400 nm (=3.1 eV) was investigated by time-resolved photoelectron spectroscopy using 42 nm (=29.5 eV) high harmonic photons probing the dynamics of the lower-lying occupied molecular orbitals (MOs), which are the fingerprints of the molecular structure. After 500 fs, the photoelectron intensity of the MO constituting the CC sigma bond (σCC) of CHD was enhanced, while that of the MO forming the C–C sigma bond (σCC) of CHD was decreased. The changes in the photoelectron spectra suggest that the ring of CHD opens to form a 1,3,5-hexatriene (HT) after 500 fs. The dynamics of the σCC and σCC bands between 200 and 500 fs reflects the ring deformation to a conical intersection between the 21A and 11A potential energy surfaces prior to the ring-opening reaction.

Discerning vibronic molecular dynamics using time-resolved photoelectron spectroscopy

Nature ◽  
10.1038/43410 ◽  
1999 ◽  
Vol 401 (6748) ◽  
pp. 52-54 ◽  
Author(s):  
Valérie Blanchet ◽  
Marek Z. Zgierski ◽  
Tamar Seideman ◽  
Albert Stolow
Keyword(s):  
Molecular Dynamics ◽  
Photoelectron Spectroscopy ◽  
Time Resolved

Real-time analysis for MBE by time-resolved core-level photoelectron spectroscopy

1998 ◽  
Vol 5 (3) ◽  
pp. 1026-1028 ◽  
Author(s):  
Fumihiko Maeda ◽  
Yoshio Watanabe ◽  
Masaharu Oshima ◽  
Masami Taguchi ◽  
Retsu Oiwa
Keyword(s):  
Synchrotron Radiation ◽  
Real Time ◽  
Photoelectron Spectroscopy ◽  
Measurement Method ◽  
Photoelectron Spectra ◽  
Time Analysis ◽  
Time Resolved ◽  
Molecular Beam Epitaxial ◽  
Real Time Analysis ◽  
Molecular Beam Epitaxial Growth

A system has been developed for the real-time analysis of surface reactions during molecular beam epitaxial growth which uses photoelectron spectroscopy with VUV light taken from synchrotron radiation. This system consists of a synchrotron radiation beamline and growth/analysis apparatus in which photoelectron spectroscopy is performed with sub-second time resolution. In this system, photoelectron spectra are measured in sequence by a `non-scanning' measurement method that enables the acquisition of snapshot photoelectron spectra using a multi-channel detector. This non-scanning measurement method was enabled by equipping an electric field correction grid. This system was used to monitor the photoelectron spectra of a GaSb(001) surface.

scholarly journals Ultrafast extreme ultraviolet photoemission without space charge

2019 ◽  
Vol 205 ◽  
pp. 02014
Author(s):  
Peng Zhao ◽  
Christopher Corder ◽  
Jin Bakalis ◽  
Xinlong Li ◽  
Matthew D. Kershis ◽  
...  
Keyword(s):  
Space Charge ◽  
Photoelectron Spectroscopy ◽  
Extreme Ultraviolet ◽  
High Harmonic ◽  
Photoelectron Spectra ◽  
Time Resolved ◽  
Record Time ◽  
Free Sample ◽  
Harmonic Source

We present photoelectron spectroscopy experiments using an 88 MHz cavityenhanced high-harmonic source operating from 8 to 40 eV. Nanoampere space-charge free sample photo currents enable us to record time-resolved photoelectron spectra from weakly excited samples.

scholarly journals Dyson Orbitals within the fc-CVS-EOM-CCSD Framework: Theory and Application to X-ray Photoelectron Spectroscopy of Ground and Excited States

2019 ◽  
Author(s):  
Marta L. Vidal ◽  
Anna Krylov ◽  
Sonia Coriani
Keyword(s):  
Excited States ◽  
Ground State ◽  
Photoelectron Spectroscopy ◽  
Equation Of Motion ◽  
Photoelectron Spectra ◽  
Coupled Cluster ◽  
Time Resolved ◽  
X Ray ◽  
Target States

We report on the implementation of Dyson orbitals within the recently introduced frozen-core (fc) core-valence separated (CVS) equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method, which enables efficient and reliable characterization of core-level states. The ionization potential (IP) variant of fc-CVS-EOM-CCSD, in which the EOM target states have one electron less than the reference, gives access to core-ionized states thus enabling modeling of<br><div>X-ray photoelectron spectra (XPS) and its time-resolved variant (TR-XPS). Dyson orbitals are reduced quantities that can be interpreted as correlated states of the ejected/attached electron; they enter the expressions of various experimentally relevant quantities. In the context of photoelectron spectroscopy, Dyson orbitals can be used to estimate the strengths of photoionization transitions. We illustrate the utility of Dyson orbitals and fc-CVS-EOM-IP-CCSD by calculating XPS of the ground state of adenine and TR-XPS of the excited states of uracil.</div>

scholarly journals Dyson Orbitals within the fc-CVS-EOM-CCSD Framework: Theory and Application to X-ray Photoelectron Spectroscopy of Ground and Excited States

2019 ◽  
Author(s):  
Marta L. Vidal ◽  
Anna Krylov ◽  
Sonia Coriani
Keyword(s):  
Excited States ◽  
Ground State ◽  
Photoelectron Spectroscopy ◽  
Equation Of Motion ◽  
Photoelectron Spectra ◽  
Coupled Cluster ◽  
Time Resolved ◽  
X Ray ◽  
Target States

We report on the implementation of Dyson orbitals within the recently introduced frozen-core (fc) core-valence separated (CVS) equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method, which enables efficient and reliable characterization of core-level states. The ionization potential (IP) variant of fc-CVS-EOM-CCSD, in which the EOM target states have one electron less than the reference, gives access to core-ionized states thus enabling modeling of<br><div>X-ray photoelectron spectra (XPS) and its time-resolved variant (TR-XPS). Dyson orbitals are reduced quantities that can be interpreted as correlated states of the ejected/attached electron; they enter the expressions of various experimentally relevant quantities. In the context of photoelectron spectroscopy, Dyson orbitals can be used to estimate the strengths of photoionization transitions. We illustrate the utility of Dyson orbitals and fc-CVS-EOM-IP-CCSD by calculating XPS of the ground state of adenine and TR-XPS of the excited states of uracil.</div>

scholarly journals Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine

2007 ◽  
Vol 111 (34) ◽  
pp. 8500-8508 ◽  
Author(s):  
Hanneli R. Hudock ◽  
Benjamin G. Levine ◽  
Alexis L. Thompson ◽  
Helmut Satzger ◽  
D. Townsend ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Ab Initio Molecular Dynamics ◽  
Time Resolved ◽  
Electronically Excited
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