Photoionization dynamics in CS fragmented from CS2 studied by high-resolution photoelectron spectroscopy

2004 ◽  
Vol 82 (6) ◽  
pp. 744-749
Author(s):  
Anouk M Rijs ◽  
Ellen HG Backus ◽  
Cornelis A de Lange
Keyword(s):  
High Resolution ◽  
Triplet State ◽  
Key Words ◽  
Excited States ◽  
Ground State ◽  
Photoelectron Spectroscopy ◽  
Electronic States ◽  
Reactive Intermediates ◽  
Photoelectron Spectra ◽  
Singlet Ground State

The photoionization dynamics of CS have been studied using high-resolution laser photoelectron spectroscopy. The photodissociation of CS2 at ~308 nm results in highly rotationally excited CS in its X1Σ+ singlet ground state, as well as in rotationally cold CS in the excited a3Π triplet state. The ground-state CS fragments are formed together with sulfur in its 3P, 1D, and 1S electronic states; triplet CS is produced in coincidence with ground-state sulfur (3P). In both channels the photoelectron spectra are dominated by Δv = 0 propensity, but transitions involving Δv = 1 and 2 are also observed. Key words: photoelectron spectroscopy, photoionization, photodissociation, excited states, reactive intermediates.

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 Negative ion photoelectron spectroscopy confirms the prediction that D3h carbon trioxide (CO3) has a singlet ground state

2016 ◽  
Vol 7 (2) ◽  
pp. 1142-1150 ◽  
Author(s):  
David A. Hrovat ◽  
Gao-Lei Hou ◽  
Bo Chen ◽  
Xue-Bin Wang ◽  
Weston Thatcher Borden
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Photoelectron Spectroscopy ◽  
Radical Anion ◽  
Negative Ion ◽  
Singlet Ground State

The CO3 radical anion (CO3˙−) has been formed by electrospraying carbonate dianion (CO32−) into the gas phase.

VUV FRAGMENTATION OF SOME HYDROFLUOROCARBON CATIONS STUDIED USING COINCIDENCE TECHNIQUES

2002 ◽  
Vol 09 (01) ◽  
pp. 153-158 ◽  
Author(s):  
WEIDONG ZHOU ◽  
D. P. SECCOMBE ◽  
R. Y. L. CHIM ◽  
R. P. TUCKETT
Keyword(s):  
Kinetic Energy ◽  
Ab Initio ◽  
Ground State ◽  
Lower Energy ◽  
Lone Pair ◽  
Electronic States ◽  
Photoelectron Spectra ◽  
Highest Occupied Molecular Orbital ◽  
Impulsive Model ◽  
Lone Pair Electrons

Threshold photoelectron–photoion coincidence (TPEPICO) spectroscopy has been used to investigate the decay dynamics of the valence electronic states of the parent cation of several hydrofluorocarbons (HFC), based on fluorine-substituted ethane, in the energy range 11–25 eV. We present data for CF 3– CHF 2, CF 3– CH 2 F , CF 3– CH 3 and CHF 2– CH 3. The threshold photoelectron spectra (TPES) of these molecules show a common feature of a broad, relatively weak ground state, associated with electron removal from the highest-occupied molecular orbital (HOMO) having mainly C–C σ-bonding character. Adiabatic and vertical ionisation energies for the HOMO of the four HFCs are presented, together with corresponding values from ab initio calculations. For those lower-energy molecular orbitals associated with non-bonding fluorine 2pπ lone pair electrons, these electronic states of the HFC cation decay impulsively by C–F bond fission with considerable release of translational kinetic energy. Appearance energies are presented for formation of the daughter cation formed by such a process (e.g. CF 3– CHF +), together with ab initio energies of the corresponding dissociation channel (e.g. CF 3– CHF + + F ). Values for the translational kinetic energy released are compared with the predictions of a pure-impulsive model.

Bonding and electronic states of boron in silicon nanowires characterized by an infrared synchrotron radiation beam

Nanoscale ◽  
2015 ◽  
Vol 7 (16) ◽  
pp. 7246-7251 ◽  
Author(s):  
N. Fukata ◽  
W. Jevasuwan ◽  
Y. Ikemoto ◽  
T. Moriwaki
Keyword(s):  
Synchrotron Radiation ◽  
Excited States ◽  
Silicon Nanowires ◽  
Ground State ◽  
Electronic States ◽  
Electronic Transitions ◽  
Synchrotron Radiation Beam ◽  
Radiation Beam ◽  
Acceptor Atom ◽  
Ft Ir

The first report of B local vibrational peaks and electronic transitions of a bound hole from the ground state of a B acceptor atom to excited states by means of micro-FT-IR measurements using an IR-SR beam.

scholarly journals Photoelectron spectroscopy of reactive intermediates

1988 ◽  
Vol 324 (1578) ◽  
pp. 197-207 ◽  
Keyword(s):  
Transition Metal ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Photoelectron Spectrum ◽  
Reactive Intermediates ◽  
Vapour Phase ◽  
Photoelectron Spectra ◽  
Triatomic Molecule ◽  
Recent Developments ◽  
Vanadium Monoxide

Recent developments in the use of photoelectron spectroscopy to study reactive intermediates in the gas phase are reviewed. The information to be derived on low-lying cationic states from such studies is illustrated by considering two diatomic molecules, NCI and PF, and one triatomic molecule, HNO. Also, the use of a transition-metal photoelectron spectrum to interpret the photoelectron spectrum of the corresponding transition-metal oxide is discussed by using the spectra of vanadium and vanadium monoxide as examples. The value of super-heating in high-temperature photoelectron spectroscopy is demonstrated by considering the vapour-phase photoelectron spectra of the monomers and dimers of sodium hydroxide.

scholarly journals Interference stabilization of autoionizing states in molecular N2 studied by time- and angular-resolved photoelectron spectroscopy

2016 ◽  
Vol 194 ◽  
pp. 509-524 ◽  
Author(s):  
Martin Eckstein ◽  
Nicola Mayer ◽  
Chung-Hsin Yang ◽  
Giuseppe Sansone ◽  
Marc J. J. Vrakking ◽  
...  
Keyword(s):  
Decay Rate ◽  
Photoelectron Spectroscopy ◽  
Rydberg States ◽  
Electronic States ◽  
The Other ◽  
Photoelectron Spectra ◽  
Angular Distributions ◽  
Velocity Map Imaging ◽  
Imaging Spectrometer ◽  
Exponential Decay Rate

An autoionizing resonance in molecular N2 is excited by an ultrashort XUV pulse and probed by a subsequent weak IR pulse, which ionizes the contributing Rydberg states. Time- and angular-resolved photoelectron spectra recorded with a velocity map imaging spectrometer reveal two electronic contributions with different angular distributions. One of them has an exponential decay rate of 20 ± 5 fs, while the other one is shorter than 10 fs. This observation is interpreted as a manifestation of interference stabilization involving the two overlapping discrete Rydberg states. A formalism of interference stabilization for molecular ionization is developed and applied to describe the autoionizing resonance. The results of calculations suggest, that the effect of the interference stabilization is facilitated by rotationally-induced couplings of electronic states with different symmetry.

scholarly journals Negative Ion Photoelectron Spectroscopy Confirms the Prediction of a Singlet Ground State for the 1,8-Naphthoquinone Diradical

2019 ◽  
Vol 123 (14) ◽  
pp. 3142-3148 ◽  
Author(s):  
Zheng Yang ◽  
David A. Hrovat ◽  
Gao-Lei Hou ◽  
Weston Thatcher Borden ◽  
Xue-Bin Wang
Keyword(s):  
Ground State ◽  
Photoelectron Spectroscopy ◽  
Negative Ion ◽  
Singlet Ground State
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