The electronic structure of the oxygen molecule

1951 ◽  
Vol 210 (1101) ◽  
pp. 224-245 ◽  
Keyword(s):  
Electronic Structure ◽  
Interaction Energy ◽  
Critical Analysis ◽  
Electronic States ◽  
Molecular Orbitals ◽  
Oxygen Molecule ◽  
Atomic Orbitals ◽  
Modified Method ◽  
New States

Energies of excitation of different electronic states of the oxygen molecule are calculated by the method of antisymmetrized molecular orbitals (ASMO). These are compared with the observed spectrum. It is found that the ASMO theory is most disappointing. The reasons for the failure of the method are analyzed. As a result of this critical analysis, a modified method is proposed which is found to be very successful. The basis of this modification is that the approximation of using atomic orbitals should be made only in evaluating the interaction energy of the constituent atoms of a molecule, and not to assess their isolated term values. As a corollary, the location of two new states of the oxygen molecule is predicted.

The Fock Matrix Analysis for Atomic Orbitals in Molecular Orbitals II. The Electronic Structure of N2Molecules

2008 ◽  
Vol 55 (1) ◽  
pp. 97-102 ◽  
Author(s):  
Wen-Yi Hsu ◽  
Hsing-Yi Lee ◽  
Shao-Pin Wang ◽  
Tse-Chiang Chang
Keyword(s):  
Electronic Structure ◽  
Molecular Orbitals ◽  
Matrix Analysis ◽  
Atomic Orbitals

Electronic Structure of [Ni(Salen)] Complex Studied by Core-Level Spectroscopies

2021 ◽  
Author(s):  
Gleb Svirskiy ◽  
Alexander Generalov ◽  
Nikolay Vinogradov ◽  
Xenia O. Brykalova ◽  
Anatoliy A. Vereshchagin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Molecular Complex ◽  
Electronic States ◽  
Molecular Orbitals ◽  
Core Level ◽  
X Ray ◽  
Salen Complex

The nature and structure of occupied and empty valence electronic states (molecular orbitals, MOs) of the [Ni(Salen)] molecular complex (NiO2N2C16H14) have been studied by means of X-ray photoemission and absorption...

SPACE-CHARGE SPECTROSCOPY OF ELECTRONIC STATES IN Ge/Si QUANTUM DOTS WITH TYPE-II BAND ALIGNMENT

2007 ◽  
Vol 06 (05) ◽  
pp. 353-356
Author(s):  
A. I. YAKIMOV ◽  
A. V. DVURECHENSKII ◽  
A. I. NIKIFOROV ◽  
A. A. BLOSHKIN
Keyword(s):  
Quantum Dots ◽  
Electronic Structure ◽  
Binding Energy ◽  
Space Charge ◽  
Tensile Strain ◽  
Electronic States ◽  
Band Alignment ◽  
Type Ii ◽  
Electron Confinement ◽  
Si Quantum Dots

Space-charge spectroscopy was employed to study electronic structure in a stack of four layers of Ge quantum dots coherently embedded in an n-type Si (001) matrix. Evidence for an electron confinement in the vicinity of Ge dots was found. From the frequency-dependent measurements the electron binding energy was determined to be ~50 meV, which is consistent with the results of numerical analysis. The data are explained by a modification of the conduction band alignment induced by inhomogeneous tensile strain in Si around the buried Ge dots.

scholarly journals Theoretical Electronic Structure of the Lowest-Lying Electronic States of the CaBr Molecule

2014 ◽  
Vol 6 (2) ◽  
Author(s):  
H. Jawhari ◽  
M. Korek ◽  
R. Awad ◽  
M. R. Sakr
Keyword(s):  
Electronic Structure ◽  
Electronic States

A semiempirical linear combination of molecular orbitals method for calculating the electronic structure of complex molecules

1984 ◽  
Vol 24 (5) ◽  
pp. 665-671
Author(s):  
O. V. Sizova ◽  
V. I. Baranovskii ◽  
G. B. Perminova ◽  
N. V. Ivanova
Keyword(s):  
Electronic Structure ◽  
Linear Combination ◽  
Molecular Orbitals ◽  
Complex Molecules

Atomic Orbitals (AO) and Molecular Orbitals (MO)

1980 ◽  
pp. 150-160
Author(s):  
Rudolf Zahradník ◽  
Rudolf Polák
Keyword(s):  
Molecular Orbitals ◽  
Atomic Orbitals

scholarly journals X-ray spectroscopy study of ThO2 and ThF4

2010 ◽  
Vol 25 (1) ◽  
pp. 8-12
Author(s):  
Anton Teterin ◽  
Mikhail Ryzhkov ◽  
Yury Teterin ◽  
Ernst Kurmaev ◽  
Konstantin Maslakov ◽  
...  
Keyword(s):  
Binding Energy ◽  
Energy Range ◽  
Density Distribution ◽  
Electronic State ◽  
Electronic States ◽  
State Density ◽  
Molecular Orbitals ◽  
Spectral Structure ◽  
X Ray ◽  
Electronic State Density

The structure of the X-ray photoelectron, X-ray O(F)Ka-emission spectra from ThO2 and ThF4 as well as the Auger OKLL spectra from ThO2 was studied. The spectral structure was analyzed by using fully relativistic cluster discrete variational calculations of the electronic structure of the ThO8 D4h) and ThF8 (C2) clusters reflecting thorium close environment in solid ThO2 and ThF4. As a result it was theoretically found and experimentally confirmed that during the chemical bond formation the filled O(F)2p electronic states are distributed mainly in the binding energy range of the outer valence molecular orbitals from 0-13 eV, while the filled O(F)2s electronic states - in the binding energy range of the inner valence molecular orbitals from 13-35 eV. It was shown that the Auger OKLL spectral structure from ThO2 characterizes not only the O2p electronic state density distribution, but also the O2s electronic state density distribution. It agrees with the suggestion that O2s electrons participate in formation of the inner valence molecular orbitals, in the binding energy range of 13-35 eV. The relative Auger OKL2-3L2-3 peak intensity was shown to reflect quantitatively the O2p electronic state density of the oxygen ion in ThO2.

The Electronic Structure and Localized Molecular Orbitals in S4N4 by the CNDO/BW Theory

1975 ◽  
Vol 53 (9) ◽  
pp. 1343-1347 ◽  
Author(s):  
M. S. Gopinathan ◽  
M. A. Whitehead
Keyword(s):  
Electronic Structure ◽  
Experimental Studies ◽  
Molecular Orbitals ◽  
Electron Delocalization ◽  
Localized Molecular Orbitals

The energies calculated for tetranitrogen tetrasulfide, S4N4, by the CNDO/BW theory favor a structure with coplanar nitrogen atoms and not a structure with coplanar sulfur atoms. Both structures have been proposed from experimental studies. Localized molecular orbitals are calculated for S4N4 and used to choose the appropriate Lewis structure for the molecule. The hybridization at the nitrogen and sulfur atoms is discussed. There is electron delocalization in the molecule, the S—N bond is a bent bond involving pure p-orbitals on the sulfur and nitrogen atoms and there is a pure p-bent bond between the sulfur atoms on the same side of the coplanar nitrogen atoms. There is no N—N bond in S4N4.

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