Rate constant calculations for atom-diatom reactions involving an open shell atom and a molecule in a Π electronic state: Application to the reaction

1995 ◽  
Vol 195 (1-3) ◽  
pp. 259-270 ◽  
Author(s):  
A. Beghin ◽  
T. Stoecklin ◽  
J.C. Rayez
Keyword(s):  
Electronic State ◽  
Rate Constant ◽  
Open Shell

scholarly journals Open shell electronic state calculations on quantum computers: A quantum circuit for the preparation of configuration state functions based on Serber construction

2019 ◽  
Vol 1 ◽  
pp. 100002 ◽  
Author(s):  
Kenji Sugisaki ◽  
Satoru Yamamoto ◽  
Shigeaki Nakazawa ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
...  
Keyword(s):  
Electronic State ◽  
Quantum Circuit ◽  
Open Shell ◽  
Quantum Computers ◽  
State Functions

Tuning of Intramolecular π-π Overlap Mode of Tetrathiafulvalene Bisannulated Macrocycles in the Open-Shell Electronic State

2000 ◽  
Vol 29 (2) ◽  
pp. 132-133 ◽  
Author(s):  
Tomoyuki Akutagawa ◽  
Yukako Abe ◽  
Tatsuo Hasegawa ◽  
Takayoshi Nakamura ◽  
Tamotsu Inabe ◽  
...  
Keyword(s):  
Electronic State ◽  
Open Shell

Phosphorescence Lifetime of S02 in the ã3B1 State at Low Pressure

1975 ◽  
Vol 53 (14) ◽  
pp. 2133-2139 ◽  
Author(s):  
J. Philip Briggs ◽  
Robert B. Caton ◽  
Michael J. Smith
Keyword(s):  
Decay Rate ◽  
Electronic State ◽  
Rate Constant ◽  
Pressure Range ◽  
Low Pressure ◽  
Nonradiative Relaxation ◽  
Phosphorescence Lifetime ◽  
Pressure Decay ◽  
Emission Decay ◽  
Spherical Container

The emission decay rate (inverse lifetime) of the optically-excited ã3B1 electronic state of SO2 vapor at approximately 25 °C has been measured in a 35 cm diameter spherical container over the pressure range 1 < P < 500 m Torr in pure SO2 and in mixtures of SO2 with He, Ar, or Xe. The Stern–Volmer rate constant for quenching by [Formula: see text]was determined to be (4.46 ± 0.11) × 108 1 mol−1 s−1, and the extrapolated, zero-pressure decay rate was calculated to be (3.75 ± 0.58) × 102 s−1. The latter quantity implies a considerably greater proportionate contribution by radiative, as opposed to nonradiative, relaxation of this state than has been reported previously.

Crystal Structures of Tetrathiafulvalene Multiannulated Macrocycles in Open-Shell Electronic State

2000 ◽  
Vol 349 (1) ◽  
pp. 379-382
Author(s):  
Tomoyuki Akutagawa ◽  
Yukako Abe ◽  
Takanori Ohta ◽  
Tatsuo Hasegawa ◽  
Takayoshi Nakamura ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Electronic State ◽  
Open Shell

scholarly journals A Super-Oxidized Radical Cationic Icosahedral Boron Cluster

2020 ◽  
Author(s):  
Julia M. Stauber ◽  
Josef Schwan ◽  
Xinglong Zhang ◽  
Jonathan C. Axtell ◽  
Dahee Jung ◽  
...  
Keyword(s):  
Electronic State ◽  
Unpaired Electron ◽  
Electrochemical Behavior ◽  
Spectroscopic Characterization ◽  
Open Shell ◽  
Chemical Oxidation ◽  
Neutral Species ◽  
X Ray ◽  
Boron Cluster ◽  
Reversible Redox

While the icosahedral closo-[B12H12]2– cluster does not display reversible electrochemical behavior, perfunctionalization of this species via substitution of all twelve B–H vertices with alkoxy orbenzyloxy (OR) substituents engenders reversible redox chemistry, providing access to clusters in the dianionic,monoanionic, and neutral forms. Here, we evaluated the electrochemical behavior of the electron-rich B12(O-3-methylbutyl)12 (1) cluster and discovered that a new reversible redox event that gives rise to a fourth electronic state is accessible through one-electron oxidation of the neutral species. Chemical oxidation of 1 with [N(2,4-Br2C6H3)3]•+ afforded the isolable[1] •+ cluster, which is the first example of an open-shell cationic B12 cluster in which the unpaired electron is proposed to be delocalized throughout the boron cluster core. The oxidation of 1 is also chemically reversible, where treatment of [1]•+ with ferrocene resulted in its reduction back to 1. The identity of [1]•+ is supported by EPR, UV-vis, multinuclear NMR (1H, 11B), and X-ray photoelectron spectroscopic characterization.<br>

scholarly journals A Super-Oxidized Radical Cationic Icosahedral Boron Cluster

2020 ◽  
Author(s):  
Julia M. Stauber ◽  
Josef Schwan ◽  
Xinglong Zhang ◽  
Jonathan C. Axtell ◽  
Dahee Jung ◽  
...  
Keyword(s):  
Electronic State ◽  
Unpaired Electron ◽  
Electrochemical Behavior ◽  
Spectroscopic Characterization ◽  
Open Shell ◽  
Chemical Oxidation ◽  
Neutral Species ◽  
X Ray ◽  
Boron Cluster ◽  
Reversible Redox

While the icosahedral closo-[B12H12]2– cluster does not display reversible electrochemical behavior, perfunctionalization of this species via substitution of all twelve B–H vertices with alkoxy orbenzyloxy (OR) substituents engenders reversible redox chemistry, providing access to clusters in the dianionic,monoanionic, and neutral forms. Here, we evaluated the electrochemical behavior of the electron-rich B12(O-3-methylbutyl)12 (1) cluster and discovered that a new reversible redox event that gives rise to a fourth electronic state is accessible through one-electron oxidation of the neutral species. Chemical oxidation of 1 with [N(2,4-Br2C6H3)3]•+ afforded the isolable[1] •+ cluster, which is the first example of an open-shell cationic B12 cluster in which the unpaired electron is proposed to be delocalized throughout the boron cluster core. The oxidation of 1 is also chemically reversible, where treatment of [1]•+ with ferrocene resulted in its reduction back to 1. The identity of [1]•+ is supported by EPR, UV-vis, multinuclear NMR (1H, 11B), and X-ray photoelectron spectroscopic characterization.<br>

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