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

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 I. A New Look on the Covalent Bond in H2?

2007 ◽  
Vol 54 (6) ◽  
pp. 1463-1470 ◽  
Author(s):  
Wen-Yi Hsu ◽  
Hsing-Yi Lee ◽  
Shao-Pin Wang ◽  
Tse-Chiang Chang
Keyword(s):  
Covalent Bond ◽  
Molecular Orbitals ◽  
Matrix Analysis ◽  
Atomic Orbitals ◽  
New Look

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

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.

Electronic structure of dipeptides in the gas-phase and as an adsorbed monolayer

2018 ◽  
Vol 20 (10) ◽  
pp. 6860-6867 ◽  
Author(s):  
Cunlan Guo ◽  
Soumyajit Sarkar ◽  
Sivan Refaely-Abramson ◽  
David A. Egger ◽  
Tatyana Bendikov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Gas Phase ◽  
Energy Levels ◽  
Peptide Binding ◽  
Molecular Orbitals ◽  
Gold Substrate ◽  
Adsorbed Monolayer

UPS and DFT reveal how frontier energy levels and molecular orbitals of peptides are modified upon peptide binding to a gold substrate.

Electronic Structure of Octacyanides of Molybdenum IV and V According to the SCCC MO Method. The D2d Case

1972 ◽  
Vol 27 (11) ◽  
pp. 1672-1677 ◽  
Author(s):  
A. Gołębiewski ◽  
R. Nalewajski
Keyword(s):  
Field Theory ◽  
Electronic Structure ◽  
Crystal Field ◽  
Central Atom ◽  
Molecular Orbitals ◽  
Crystal Field Theory ◽  
D Orbitals

Abstract The electronic structure of dodecahedral octacyanides of molybdenum IV and V is described in terms of SCCC molecular orbitals. Five MO's resemble d orbitals of the central atom. The splitting of appropriate levels is almost exactly the same as that following from the crystal field theory for G4/G2 ~ 0.7. According to the theory stable Mo(CN)84- is dodecahedral and stable MO(CN)83- is antiprismatic. In the dodecahedron the A-type ligands are bonded more strongly than the B-type ligands.

Molecular Orbitals and the Wave Equation

2013 ◽  
Vol 798-799 ◽  
pp. 75-78
Author(s):  
Cai Xia Xu ◽  
Zhi Ping Huang ◽  
Qi Ping Fan ◽  
Wen Yu Zhang ◽  
Hong Yi Wu ◽  
...  
Keyword(s):  
Wave Function ◽  
Wave Equation ◽  
Molecular Orbital ◽  
Molecular Orbitals ◽  
Nodal Plane ◽  
Atomic Orbitals ◽  
Insight Into

A molecular orbital is the wave function for the electron, and it extends over the entire molecule. When considering the possible reactions of a molecule, molecular orbitals are required to be known. This paper gives insight into the nature of molecular orbitals and nodal plane, also explain why certain atomic orbitals “missing” in molecular orbitals.

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