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10 results for “transient absorption”
Ultrafast Infrared Transient Absorption Spectroscopy of Gas-Phase Ni(CO)4 Photodissociation at 261 nm
<p>This is the data repository for the following publication:</p> <p>Neil C. Cole-Filipiak, Jan Tross, Paul Schrader, Laura M. McCaslin, and Krupa Ramasesha, "Ultrafast infrared transient absorption spectroscopy of gas-phase Ni(CO)4 photodissociation at 261 nm," J. Chem. Phys. 156, 144306 (2022), https://doi.org/10.1063/5.0080844.</p> <p><strong>Abstract:</strong></p> <p>We employ ultrafast mid-infrared transient absorption spectroscopy to probe the rapid loss of carbonyl ligands from gas-phase nickel tetracarbonyl following ultraviolet photoexcitation at 261 nm. Here, nickel tetracarbonyl undergoes prompt dissociation to produce nickel tricarbonyl in a singlet excited state; this electronically excited tricarbonyl loses another CO group over tens of picoseconds. Our results also suggest the presence of a parallel, concerted dissociation mechanism to produce nickel dicarbonyl in a triplet excited state, which likely dissociates to nickel monocarbonyl. Mechanisms for the formation of these photoproducts in multiple electronic excited states are theoretically predicted with one-dimensional cuts through the potential energy surfaces and computation of spin–orbit coupling constants using equation of motion coupled cluster methods (EOM-CC) and coupled cluster theory with single and double excitations (CCSD). Bond dissociation energies are calculated with CCSD, and anharmonic frequencies of ground and excited state species are computed using density functional theory (DFT) and time-dependent density functional theory (TD-DFT).</p> <p> </p> <p><strong>Experimental Data:</strong></p> <p>All data are saved as a .csv file. The first column contains frequencies (in cm<sup>-1</sup>) while the first row indexes each time delay (in ps). High-resolution transient spectra at select time delays are similarly structured. Each transient .csv file is labeled according to molecule, pump wavelength, file contents, pump laser power, pressure, and a date (<em>e.g.</em> NT261_trans_1mW_1.5torr_17Feb2021.csv).</p> <p> </p> <p><strong>Computational Data:</strong></p> <p>This data repository consists of 7 directories, which contain the data used in the main paper. Computational data published in the supplementary material may be requested from the corresponding authors.</p> <p>Anharmonic frequencies and DFT energies can be obtained in the directory "VPT2", where the files are labelled nicoX_*_anharm.out, where X=3,2,1 (the compound) and * corresponds to the electronic state for which the calculation was performed.</p> <p>EOM-CC calculations of the spin-orbit coupling constants at the geometries reported are found within the "SOCC" directory using the naming convention nicoX_[]_so_*.out, where X=3,2, []=an indication of the geometry, and * corresponds to the electronic state for which the calculation was performed.</p> <p>Calculations of the minimum energy crossing points (MECPs) can be found in the directory "MECP" using the naming convention nicoX_min*.out, where X=4,3,2,1, and * corresponds to the two electronic states for which the MECP is calculated (e.g. s0s1).</p> <p>The following 4 directories contain all the EOM-CC output files needed to reproduce the curves from Figure 2: 4to3, 3to2, 4to2, and 2to1, corresponding to panels a, b, c, and d, respectively. The naming conventions for the files within these directories are X_yz.out, where X=the name of the directory, y=the value of the reaction coordiante, and z=s (singlet) or t (triplet).</p>
Insights from Transient Absorption Spectroscopy into Electron Dynamics Along the Ga-Gradient in Cu(In,Ga)Se2 Solar Cells: Data
<p>Excel file with data to all figures published in our article found at https://doi.org/10.1002/aenm.202003446 (Advanced Energy Materials), Synopsis user manual, Matlab code to analyse and fit data</p> <p> </p>
Data for "Direct Observation of Ultrafast Exciton Localization in an Organic Semiconductor with Soft X-ray Transient Absorption Spectroscopy"
<p>Underlying data for figures 1-3 and supplementary figures S1-S7 for the paper entitled 'Direct Observation of Ultrafast Exciton Localization in an Organic Semiconductor with Soft X-ray Transient Absorption Spectroscopy'.</p>
Transient Absorption Spectroscopy for "The Other Dimension - Tuning Hole Extraction via Nanorod Width"
<p>This is the transient absorption spectroscopy dataset for the publication "The Other Dimension - Tuning Hole Extraction via Nanorod Width". It contains the originally obtained data, chirp corrected 2D datasets, and the Gauss fittings of spectra obtained at delay times of 20 ps.</p>
Determination of secondary species in solution through pump-selective transient absorption spectroscopy and explicit-solvent TDDFT
<p>Explicit and implicit solvent TDDFT of alizarin and tautomers of alizarin in methanol. Transient electronic absorption spectroscopy of alizarin in methanol at different pH values. </p>
Data for Simulating strong-field electron-hole dynamics in solids probed by attosecond transient absorption spectroscopy
<p>These are the source data for <em>Simulating strong-field electron-hole dynamics in solids probed by </em><em>attosecond transient absorption spectroscopy</em>. A preprint is available at: https://arxiv.org/abs/2409.01033. A readme.txt file is included with the data.</p>
X-ray transient absorption reveals the 1Au (nπ*) state of pyrazine in electronic relaxation, data files
<p>Electronic relaxation in organic chromophores often proceeds via states not directly accessible by photoexcitation. We report on the photoinduced dynamics of pyrazine that involves such states, excited by a 267 nm laser and probed with X-ray transient absorption spectroscopy in a table-top setup. In addition to the previously characterized <sup>1</sup>B<sub>2u</sub> (ππ*) (S<sub>2</sub>) and <sup>1</sup>B<sub>3u</sub> (nπ*) (S<sub>1</sub>) states, the participation of the optically dark <sup>1</sup>A<sub>u</sub> (nπ*) state is assigned by a combination of experimental X-ray core-to-valence spectroscopy, electronic structure calculations, nonadiabatic dynamics simulations, and X-ray spectral computations. </p> <p>The present material contains files produced in the course of data acquisition and the output of the theoretical simulations.</p>
Computational data for "Measurement of Coherent Vibrational Dynamics with X-ray Transient Absorption Spectroscopy Simultaneously at the Carbon K- and Chlorine L$_{2,3}$- Edges"
<p>Contains:<br><br>1. Code for and results from, time-dependent Schroedinger equation simulations for the molecular normal modes under strong electric fields inducing impulsive stimulated Raman processes.</p> <p>2. Molecular orbitals obtained from ROKS calculations for the C 1s and Cl 2p excited states (with spin-free one-electron X2C). </p>
Direct mapping of curve-crossing dynamics in IBr by attosecond transient absorption spectroscopy
Open the record for dataset details and reuse information.
Identifying Photogenerated Charge Carrier Dynamics in Completed Bi-facial Sb2S3 Solar Cells using Transient Absorption Spectroscopy
<p>Raw data associated with article published under the same title</p>
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