Theoretical investigations of the electronic states of porphyrins. IV. Low-lying electronic states of bisammineporphinatoiron(II)

1985 ◽  
Vol 28 (6) ◽  
pp. 797-822 ◽  
Author(s):  
Diane C. Rawlings ◽  
Martin Gouterman ◽  
Ernest R. Davidson ◽  
David Feller
Keyword(s):  
Electronic States ◽  
Theoretical Investigations

Electronic States in Cd1−xZnxTe/CdTe Strained Layer Coupled Double Quantum Wells and their Photoluminescence

1994 ◽  
Vol 358 ◽  
Author(s):  
Tiesheng Li ◽  
H. J. Lozykowski
Keyword(s):  
Quantum Well ◽  
Quantum Wells ◽  
Lattice Mismatch ◽  
Electronic States ◽  
Double Quantum ◽  
Strain Effect ◽  
Strained Layer ◽  
Quantum Well Structure ◽  
Double Quantum Well ◽  
Theoretical Investigations

ABSTRACTExperimental and theoretical investigations of electronic states in a strained-layer CdTe/CdZnTe coupled double quantum well structure are presented. The optical properties of this lattice mismatched heterostructure were characterized by photoluminescence (PL), PL excitation and polarization spectroscopies. The influence of electrical field on exciton states in the strained layer CdTe/CdZnTe coupled double quantum well structure is experimentally studied. The confined electronic states were calculated in the framework of the envelope function approach, taking into account the strain effect induced by the lattice-mismatch. Experimental results are compared with the calculated transition energies.

C–F and C–H bond cleavage mechanisms of trifluoromethane ions in low-lying electronic states: threshold photoelectron–photoion coincidence imaging and theoretical investigations

2020 ◽  
Vol 22 (24) ◽  
pp. 13808-13817
Author(s):  
Yan Chen ◽  
Tongpo Yu ◽  
Xiangkun Wu ◽  
Xiaoguo Zhou ◽  
Shilin Liu ◽  
...  
Keyword(s):  
Synchrotron Radiation ◽  
Energy Range ◽  
Radiation Source ◽  
Vacuum Ultraviolet ◽  
Bond Cleavage ◽  
Electronic States ◽  
Synchrotron Radiation Source ◽  
Dissociative Ionization ◽  
Theoretical Investigations ◽  
Coincidence Imaging

Dissociative ionization of trifluoromethane (CHF3) is investigated in the 13.9–18.0 eV energy range using the threshold photoelectron–photoion coincidence (TPEPICO) technique coupled to a vacuum ultraviolet synchrotron radiation source.

Theoretical investigations of the electronic states of NaXe: A comparative study

2012 ◽  
Vol 137 (22) ◽  
pp. 224310 ◽  
Author(s):  
F. Ben Salem ◽  
M. Ben El Hadj Rhouma ◽  
F. Spiegelman ◽  
J.-M. Mestdagh ◽  
M. Hochlaf
Keyword(s):  
Comparative Study ◽  
Electronic States ◽  
Theoretical Investigations

Theoretical investigations of the electronic states of porphyrins. III. Low-lying electronic states of porphinatoiron(II)

1985 ◽  
Vol 28 (6) ◽  
pp. 773-796 ◽  
Author(s):  
Diane C. Rawlings ◽  
Martin Gouterman ◽  
Ernest R. Davidson ◽  
David Feller
Keyword(s):  
Electronic States ◽  
Theoretical Investigations

Theoretical investigations of Fe porphyrins. V. Low-lying electronic states of bisammineporphinatoiron(III)

1985 ◽  
Vol 28 (6) ◽  
pp. 823-842 ◽  
Author(s):  
Diane C. Rawlings ◽  
Martin Gouterman ◽  
Ernest R. Davidson ◽  
David Feller
Keyword(s):  
Electronic States ◽  
Theoretical Investigations

Theoretical investigations of the low-lying electronic states of the HeC2+ dication

1987 ◽  
Vol 139 (2) ◽  
pp. 149-154 ◽  
Author(s):  
Wolfram Koch ◽  
Gernot Frenking ◽  
Brian T. Luke
Keyword(s):  
Electronic States ◽  
Theoretical Investigations

scholarly journals Theoretical investigation of the hyperfine structure in spatially and spin degenerate electronic states of triatomic and tetra-atomic molecules

2005 ◽  
Vol 70 (3) ◽  
pp. 423-439
Author(s):  
Stanka Jerosimic ◽  
Marija Krmar ◽  
Jelena Radic-Peric ◽  
Miljenko Peric
Keyword(s):  
Ab Initio ◽  
Hyperfine Structure ◽  
Theoretical Investigation ◽  
Electronic States ◽  
Magnetic Hyperfine ◽  
Theoretical Investigations ◽  
Magnetic Hyperfine Structure

The present paper reviews the results of ab initio studies on the magnetic hyperfine structure in spectra of spatially and spin degenerate electronic states of triatomic and tetra-atomic molecules. The main goal of the present paper is to show that such theoretical investigations can be used to reliably reproduce, explain and predict the results of the corresponding measurements.

scholarly journals Computational discovery and characterization of new B2O phases

2019 ◽  
Vol 21 (5) ◽  
pp. 2499-2506 ◽  
Author(s):  
Jianyun Wang ◽  
Quan Li ◽  
Chris J. Pickard ◽  
Changfeng Chen ◽  
Yanming Ma
Keyword(s):  
High Pressure ◽  
Electronic States ◽  
Orthorhombic Phase ◽  
Chemical Bonds ◽  
Superconducting Phases ◽  
Theoretical Investigations ◽  
Computational Discovery ◽  
Trigonal Phase

Our theoretical investigations have unraveled peculiar bonding characters in the current identified superconducting phases for B2O at high pressure, especially the evolution of chemical bonds and electronic states associated with the B12 icosahedral unit in the orthorhombic phase and the pseudo-layered trigonal phase.

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