Quantum calculations of the photoelectron spectra of the OH−·NH3 anion: implications for OH + NH3 → H2O + NH2 reaction dynamics

2021 ◽  
Vol 23 (11) ◽  
pp. 6950-6958
Author(s):  
Kohei Saito ◽  
Yutaro Sugiura ◽  
Takaaki Miyazaki ◽  
Yukinobu Takahashi ◽  
Toshiyuki Takayanagi
Keyword(s):  
Quantum Dynamics ◽  
Photoelectron Spectrum ◽  
Reaction Dynamics ◽  
Photoelectron Spectra ◽  
Quantum Calculations ◽  
Anion Complex

Quantum dynamics calculations were performed to analyze the experimentally measured photoelectron spectrum of the OH−·NH3 anion complex.

Photoelectron Spectrum and Electronic Structure of Tetrathiofulvalene (TTF)

1974 ◽  
Vol 52 (19) ◽  
pp. 3373-3377 ◽  
Author(s):  
A. John Berlinsky ◽  
James F. Carolan ◽  
Larry Weiler
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Molecular Orbital ◽  
Photoelectron Spectrum ◽  
Crystal Packing ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Conducting Salt

The electronic structure of tetrathiofulvalene (TTF) has been determined from its photoelectron spectrum and the photoelectron data for the tetrahydro derivative of TTF and 1,3-dithiolane. Correlations of the ionization potentials (i.p.) and several molecular orbital calculations are used in the assignment of the photoelectron spectra of these three compounds. The first five i.p. of TTF and their assignment are as follows: 6.92 (3b1u), 8.67 (2b2g), 9.73 (2b1u), 10.16 (au) and 10.49 eV (b3g). The sixth i.p. at 11.00 eV is tentatively assigned to the 1b2g level. The electronic structure of TTF is important in understanding the crystal packing and band structure of the highly conducting salt, TTF•TCNQ.

Ultrafast non-adiabatic dynamics of excited diphenylmethyl bromide elucidated by quantum dynamics and semi-classical on-the-fly dynamics

2018 ◽  
Vol 20 (35) ◽  
pp. 22753-22761
Author(s):  
Franziska Schüppel ◽  
Matthias K. Roos ◽  
Regina de Vivie-Riedle
Keyword(s):  
Quantum Dynamics ◽  
Reaction Dynamics ◽  
Quantum Dynamical ◽  
Adiabatic Dynamics

Quantum dynamical and semi-classical investigations explain the reaction dynamics and the experimentally observed wavepacket motion during ultrafast photodissociation of diphenylmethylbromide.

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.

On the Photoelectron Spectrum of NO

1971 ◽  
Vol 26 (9) ◽  
pp. 1407-1410 ◽  
Author(s):  
O. Edqvist ◽  
L. åsbrink ◽  
E. Lindholm
Keyword(s):  
High Resolution ◽  
Photoelectron Spectrum ◽  
Vibrational Structure ◽  
Photoelectron Spectra ◽  
Small Peak

Abstract The photoelectron spectra of NO have been remeasured with 584 Å and 304 Å He lines at high resolution and the energies of the bands have been determined by calibration against argon. A weak He I line 320.4 Å has been found to cause the small peak at 20.4 eV, which was assigned earlier as the c 3II state. The c 3II and B 1II states have nearly the same energy, 21.7 eV. The vibrational structure of the B′ 1Σ+ state at 22.5 eV has been resolved.

Infrared and photoelectron spectra, and keto—enol tautomerism of acetylacetones and acetoacetic esters

1975 ◽  
Vol 342 (1630) ◽  
pp. 327-339 ◽  
Keyword(s):  
Wide Temperature Range ◽  
Photoelectron Spectrum ◽  
Equilibrium Constants ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Temperature Range ◽  
Related Compounds

The infrared and photoelectron spectra of some substituted acetylacetones have been measured, and interpreted in terms of enolic and ketonic structures. Ionization potentials from specific orbitals have been assigned. With different substituents, the proportion of the two forms varies considerably. From measurements of the photoelectron spectrum over a wide temperature range, the equilibrium constants for keto-enol forms have been determined and estimates made of the enthalpy of the tautomeric change. Conclusions about the tautomerism have been correlated with earlier measurements by other methods. For comparison, the spectra of acetoacetic esters and related compounds have been measured. The proportions of keto-enol forms have been estimated and ionization potentials assigned to particular orbitals.

scholarly journals Quantum interference between spin-orbit split partial waves in the F + HD → HF + D reaction

Science ◽  
2021 ◽  
Vol 371 (6532) ◽  
pp. 936-940 ◽  
Author(s):  
Wentao Chen ◽  
Ransheng Wang ◽  
Daofu Yuan ◽  
Hailin Zhao ◽  
Chang Luo ◽  
...  
Keyword(s):  
Electron Spin ◽  
Cross Sections ◽  
Quantum Interference ◽  
Quantum Dynamics ◽  
Reaction Dynamics ◽  
Spin Orbit ◽  
Resolution Imaging ◽  
Spin Orbit Interactions ◽  
Shaped Pattern ◽  
Orbit Characteristics

The effect of electron spin-orbit interactions on chemical reaction dynamics has been a topic of much research interest. Here we report a combined experimental and theoretical study on the effect of electron spin and orbital angular momentum in the F + HD → HF + D reaction. Using a high-resolution imaging technique, we observed a peculiar horseshoe-shaped pattern in the product rotational-state–resolved differential cross sections around the forward-scattering direction. The unusual dynamics pattern could only be explained properly by highly accurate quantum dynamics theory when full spin-orbit characteristics were considered. Theoretical analysis revealed that the horseshoe pattern was largely the result of quantum interference between spin-orbit split–partial-wave resonances with positive and negative parities, providing a distinctive example of how spin-orbit interaction can effectively influence reaction dynamics.

scholarly journals An experimental and computational study of the effect of aqueous solution on the multiphoton ionisation photoelectron spectrum of phenol

2020 ◽  
Vol 221 ◽  
pp. 202-218 ◽  
Author(s):  
Alice Henley ◽  
Jamie W. Riley ◽  
Bingxing Wang ◽  
Helen H. Fielding
Keyword(s):  
Aqueous Solution ◽  
Inelastic Scattering ◽  
Photoelectron Spectroscopy ◽  
Photoelectron Spectrum ◽  
Computational Study ◽  
Inhomogeneous Broadening ◽  
Solution Phase ◽  
Photoelectron Spectra ◽  
The Impact

We revisit the photoelectron spectroscopy of aqueous phenol in an effort to improve our understanding of the impact of inhomogeneous broadening and inelastic scattering on solution-phase photoelectron spectra.

ChemInform Abstract: PHOTOELECTRON SPECTRA AND MOLECULAR PROPERTIES. 56. PHOTOELECTRON SPECTRUM OF F THIOFORMALDEHYDE S-OXIDE

1976 ◽  
Vol 7 (36) ◽  
pp. no-no
Author(s):  
ERIC BLOCK ◽  
HANS BOCK ◽  
SHAMSHER MOHMAND ◽  
PAVEL ROSMUS ◽  
BAHMAN SOLOUKI
Keyword(s):  
Photoelectron Spectrum ◽  
Molecular Properties ◽  
Photoelectron Spectra

The Ionizations of C60 in the Gas Phase and in Thin Solid Films.

1990 ◽  
Vol 206 ◽  
Author(s):  
Dennis L. Lichtenberger ◽  
Mark E. Jatcko ◽  
Kenneth W. Nebesny ◽  
Charles D. Ray ◽  
Donald R. Huffman ◽  
...  
Keyword(s):  
Thin Film ◽  
Gas Phase ◽  
Photoelectron Spectrum ◽  
Theoretical Calculations ◽  
Photoelectron Spectra ◽  
Electronic Interactions ◽  
Phase Measurements ◽  
Solid Films ◽  
Vertical Ionization Energy ◽  
Molecular Electronic Structure

ABSTRACTThe high-resolution He I photoelectron spectrum of C60 in the gas phase is reported and compared with the photoelectron spectrum of C60as a thin film prepared by vapor deposition (one to three monolayers) on gold. The spectra show low valence ionization bands that are very sharp and well-separated for a molecule of this size, consistent with the highly symmetric truncated icosahedral structure and theoretical calculations. The total band widths of the valence ionizations from the thin film samples are comparable to those from the gas phase species, showing that the electronic interactions between the molecules and with the surface do not significantly influence these measurements of the molecular electronic structure. The gas phase photoelectron spectra also show vibrational fine structure in the first and second ionization bands with spacings that are consistent with the two totally symmetric vibrational modes of C60. The first vertical ionization energy relative to the vacuum level is determined to be 7.61 ± 0.02 eV from these gas phase measurements.

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