Theoretical calculations of electronic states in magnetic alloys of II‐VI compounds with manganese (abstract)

1990 ◽  
Vol 67 (9) ◽  
pp. 4806-4806
Author(s):  
A.‐I. Ali Dahr ◽  
P. M. Lee
Keyword(s):  
Theoretical Calculations ◽  
Electronic States ◽  
Magnetic Alloys

Magneto-infrared spectra of matrix-isolated NiH and NiH2 molecules and theoretical calculations of the lowest electronic states of NiH2

1997 ◽  
Vol 106 (6) ◽  
pp. 2055-2059 ◽  
Author(s):  
S. Li ◽  
R. J. Van Zee ◽  
W. Weltner, Jr. ◽  
M. G. Cory ◽  
M. C. Zerner
Keyword(s):  
Infrared Spectra ◽  
Theoretical Calculations ◽  
Electronic States

Electronic structure of NixTiSe2 (0.05 ≤ x ≤ 0.46) compounds with ordered and disordered Ni

2017 ◽  
Vol 19 (6) ◽  
pp. 4500-4506 ◽  
Author(s):  
A. S. Shkvarin ◽  
Yu. M. Yarmoshenko ◽  
A. I. Merentsov ◽  
Yu. M. Zhukov ◽  
A. A. Titov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectroscopy ◽  
Theoretical Calculations ◽  
Electronic States ◽  
Intercalation Compounds ◽  
X Ray ◽  
Density Of Electronic States ◽  
X Ray Absorption

The electronic structure of NixTiSe2 intercalation compounds with disordered and ordered Ni atoms is studied using photoelectron, resonant photoelectron and X-ray absorption spectroscopy, theoretical calculations of the X-ray spectra and density of electronic states.

Electronic States of Fe2S-/0/+

2003 ◽  
Vol 68 (2) ◽  
pp. 405-422 ◽  
Author(s):  
Olaf Hübner ◽  
Joachim Sauer
Keyword(s):  
Density Functional ◽  
Theoretical Calculations ◽  
Electronic States ◽  
Spin Coupling ◽  
Heisenberg Spin ◽  
Complete Active Space ◽  
Dynamic Correlation ◽  
High Spin States ◽  
Consistent Field ◽  
Self Consistent Field

The relative energies of a multitude of low-lying electronic states of Fe2S-/0/+ are determined by complete active space self-consistent field (CASSCF) calculations. The numerous states obtained are assigned to spin ladders. For selected states, dynamic correlation has been included by multireference configuration interaction (MRCI) and the structures of some high-spin states have been optimized by CASSCF/MRCI. Comparison is made with structures obtained by density-functional theoretical calculations. The ground states of Fe2S-/0/+ are 10B2, 1A1 and 8A2, respectively, and the total splittings of the lowest-energy spin ladders are about 0.18, 0.07 and 0.13 eV, respectively. The spin ladders of Fe2S qualitatively reflect the picture of Heisenberg spin coupling. While both Fe2S- and Fe2S+ show an Fe-Fe distance of about 270 pm, that of Fe2S is about 100 pm longer. The calculated adiabatic electron affinity of Fe2S is 1.2 eV and the ionization energy 6.6 eV. An interpretation of the observed photoelectron spectrum of Fe2S- is given.

Theoretical Calculations of the Lowest Electronic States of O2 Using Multireference Configuration Interaction (MRCI) Method

2015 ◽  
Vol 4 (1) ◽  
pp. 32-36
Author(s):  
Omar Al-Dossary ◽  
Neji Khelifi ◽  
Marwa Slama ◽  
Mounir Ben El Hadj Rhouma
Keyword(s):  
Configuration Interaction ◽  
Theoretical Calculations ◽  
Electronic States

Theoretical calculations on the electronic states of XeH

1992 ◽  
Vol 75 (4) ◽  
pp. 805-810 ◽  
Author(s):  
I.D. Petsalakis ◽  
G. Theodorakopoulos ◽  
S. Consta
Keyword(s):  
Theoretical Calculations ◽  
Electronic States

An analysis of vibronic coupling in the triplet absorption spectrum of pyrazine

1993 ◽  
Vol 71 (10) ◽  
pp. 1537-1547 ◽  
Author(s):  
Gad Fischer
Keyword(s):  
Theoretical Calculations ◽  
Electronic States ◽  
Emission Spectra ◽  
Vibronic Coupling ◽  
Triplet States ◽  
Model Calculations ◽  
Singlet States ◽  
Out Of Plane ◽  
Hot Band ◽  
Triplet Absorption

New measurements of the singlet–triplet [Formula: see text] absorption spectra of pyrazine and pyrazine-d4 at longer pathlengths and higher vapour pressures have been recorded. Particular attention was paid to the hot band region to the red of the electronic origin. The activities of the out-of-plane vibrations, υ4 and υ10a, were identified in sequence bands, and their triplet state vibrational frequencies were determined, 295 (276, -d4) and 254 (194, -d4) cm−1, respectively. Model calculations were undertaken to match the observed singlet and triplet absorption and emission spectra for vibronic coupling induced by (i) υ10a(b1g), and (ii) υ4 and υ5(b2g). The calculations allowed the ordering and the relative energies of the higher lying triplet states to be determined. The 3B2u and 3B1u electronic states are above the ground electronic state by about 3.9 and 4.4 eV, respectively. The ordering is in analogy with the corresponding singlet states but opposite to that predicted by most theoretical calculations.

Theoretical Calculations of Relative Intensities in Hyperfine Diatomic Transitions

1974 ◽  
Vol 52 (4) ◽  
pp. 361-368 ◽  
Author(s):  
J. L. Féménias ◽  
C. Athénour ◽  
R. Stringat
Keyword(s):  
Dipole Moment ◽  
Intensity Distribution ◽  
Ground State ◽  
Hyperfine Coupling ◽  
Theoretical Calculations ◽  
Electronic States ◽  
Wave Functions ◽  
Optical Transitions ◽  
Matrix Elements ◽  
Coupling Case

A method of calculating molecular wave functions in complex 'hyperfine' coupling cases is presented. It enables us to express (bβJ) and (bβS) wave functions in terms of more simple (aβ) functions, and to connect their parities and symmetry characters to those of 'classical' (b) wave functions. With the help of these expansions of (bβJ) and (bβS) wave functions, we have carried out the calculation of the reduced matrix elements of electric dipole moment M in order to study the intensity distribution in optical transitions between excited diatomic electronic states belonging to the (aβ), (intermediate aβ–bβJ), and (bβJ) coupling case, and a ground state belonging to the (bβS) coupling case. First comparisons with experimental results in the ScO molecule are made, and these enable us to give theoretical confirmation to some previous assumptions.

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