A program for calculating the electronic structure of polyatomic molecules by linear combination of fragment molecular orbitals

1985 ◽  
Vol 25 (6) ◽  
pp. 954-955
Author(s):  
O. V. Sizova ◽  
G. B. Perminova ◽  
V. I. Baranovskii ◽  
V. A. Andreev ◽  
N. V. Ivanova
Keyword(s):  
Electronic Structure ◽  
Linear Combination ◽  
Polyatomic Molecules ◽  
Molecular Orbitals

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

Recap: Molecular Orbitals and Common Misconceptions

2020 ◽  
pp. 217-230
Author(s):  
Jochen Autschbach
Keyword(s):  
Electronic Structure ◽  
Linear Combination ◽  
Atomic Orbital ◽  
Molecular Orbitals ◽  
Basis Functions ◽  
Structure Of Molecules ◽  
Common Misconceptions

This chapter recapitulates the series of approximations that lead to the commonly used description of the electronic structure of molecules in terms of molecular orbitals (MOs), which in turn are usually expressed as linear combination of atomic orbital-like basis functions. Next, a number of common misconceptions about orbitals are discussed, such that the reader is aware of not only what electron orbitals are but also what they are not.

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 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 for general polyatomic molecules. I

1967 ◽  
Vol 71 (4) ◽  
pp. 1060-1073 ◽  
Author(s):  
Louis C. Cusachs ◽  
Barbara B. Cusachs
Keyword(s):  
Polyatomic Molecules ◽  
Molecular Orbitals
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