Exploring the electronic states of the hydroxyl dication OH2+: thermodynamic (meta)stability, bound-free emission spectra, and charge transfer processes

2021 ◽  
Author(s):  
Gabriel Fernando de Melo ◽  
Klaus Franzreb ◽  
Fernando R. Ornellas
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Potential Energy ◽  
Electronic States ◽  
Emission Spectra ◽  
Potential Energy Curves ◽  
Structure Approach ◽  
Transfer Processes ◽  
Stability Bound ◽  
Highly Correlated

Accurate potential energy curves were constructed for a manifold of electronic states of the hydroxyl dication using a highly correlated electronic structure approach (SA-CASSCF/ MRCI+Q/aug-cc-pV5Z). The existence of a bound...

scholarly journals Potential energy curves and dipole transition moments for excited electronic states of XeKr and ArNe

2002 ◽  
Vol 117 (8) ◽  
pp. 3639-3646 ◽  
Author(s):  
Ioannis D. Petsalakis ◽  
Giannoula Theodorakopoulos ◽  
Heinz-Peter Liebermann ◽  
Robert J. Buenker
Keyword(s):  
Potential Energy ◽  
Electronic States ◽  
Dipole Transition ◽  
Potential Energy Curves ◽  
Excited Electronic States ◽  
Transition Moments

The dependence of the rate of electrochemical charge transfer on the electric field at the metal-electrolyte interface

1972 ◽  
Vol 25 (2) ◽  
pp. 231 ◽  
Author(s):  
DB Matthews
Keyword(s):  
Electron Transfer ◽  
Charge Transfer ◽  
Potential Energy ◽  
Electric Field ◽  
Electric Fields ◽  
Potential Energy Curves ◽  
Energy Curve ◽  
Electrolyte Interface ◽  
Activated State ◽  
Wide Range

Electric fields at the metal-electrolyte interface are very high (of the order of 107 V/cm) and one intuitively expects that these fields should have a profound influence on the movement of charged species such as ions and electrons at the interface. Qualitatively, such field effects manifest themselves as deviations from linearity of Tafel plots or as a dependence of the symmetry factor on electrode potential. It is shown that Gurney's potential energy curve representation of charge transfer reactions yields only small changes in β over a wide range of potential, with the anharmonic (Morse) curves showing smaller changes than the harmonic (parabolic) curves. Superposition of the double layer electric field on these potential energy curves increases the curvature of the Tafel plots, but the effect is still not very large, being within the limits of uncertainty in determining the correct form of the potential energy curves. The effect of electric field on electron transfer is considered both from the viewpoint of change in electron transfer distance arising from a dependence of coordinates of the activated state on potential and from the viewpoint of a direct effect on the electron transfer barrier (analogous to field electron emission). The field emission effects are found to be even less than the effects of the field on the proton transfer potential energy barrier.

Electronic structure and charge transfer processes in a Bi-Ca misfit cobaltate

2009 ◽  
Vol 80 (3) ◽  
Author(s):  
E. Carleschi ◽  
M. Malvestuto ◽  
M. Zacchigna ◽  
A. Nicolaou ◽  
V. Brouet ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Transfer Processes

Electronic Spectra of Single-Crystal Maleonitriledithiolate Complexes of Iridium (I): [Ir(CO)2mnt] TBA (mnt ≡ [S2C2(CN)2]2-; TBA ≡ [(C4H9)4N] + )

1989 ◽  
Vol 44 (11) ◽  
pp. 1057-1062
Author(s):  
U. Riedl ◽  
G. Gliemann
Keyword(s):  
Charge Transfer ◽  
Magnetic Fields ◽  
Optical Absorption ◽  
Single Crystal ◽  
Electronic Spectra ◽  
Electronic States ◽  
Emission Spectra ◽  
Spin Orbit ◽  
Excited Electronic States ◽  
Decay Times

The polarized optical absorption and emission (spectra, decay times) of single-crystal [lr(CO)2mnt] TBA at temperatures 2 K≦T≤295 K and homogeneous magnetic fields O≦H≦6T are reported. The highly resolved spectra show 0-0 transitions with vibrational satellites and phonon side bands. Applied magnetic fields yield no effect on the emission. The lowest excited electronic states can be assigned to the spin-orbit components A′1 B′1 and B′1 of the charge transfer triplet 3A2 (symmetry C2v)

Ab initio potential energy curves for the low‐lying electronic states of the argon excimer

1983 ◽  
Vol 79 (12) ◽  
pp. 6145-6149 ◽  
Author(s):  
J. H. Yates ◽  
W. C. Ermler ◽  
N. W. Winter ◽  
P. A. Christiansen ◽  
Y. S. Lee ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Electronic States ◽  
Potential Energy Curves
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