Ammonia oxide. II. Bonding and calculated properties

1976 ◽  
Vol 29 (2) ◽  
pp. 241 ◽  
Author(s):  
BT Hart
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Population Analysis ◽  
Molecular Orbitals ◽  
Mulliken Population Analysis ◽  
Mulliken Population ◽  
Localized Molecular Orbitals

An ab initio wavefunction has been used to calculate the localized molecular orbitals, Mulliken population analysis, one-electron properties and e.s.c.a. chemical shifts for the hypothetical molecule, ammonia oxide. Interpretation of these results, particularly when compared with those for ammonia, has allowed some insight to be gained into the electronic structure of the molecule. Calculated properties for the stable tautomeric structure, hydroxylamine, are also reported. It is hoped that the calculations reported in this paper will stimulate experimentalists in attempts to isolate ammonia oxide.

Molecular Calculations of Interplanar Electronic Interactions in a Ybacu2O6+δ Cluster as a Function of the Oxygen Concentration.

1990 ◽  
Vol 209 ◽  
Author(s):  
J. A. Cogordan ◽  
L. E. Sansores ◽  
A. A. Valladares
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Population Analysis ◽  
Oxygen Stoichiometry ◽  
Mulliken Population Analysis ◽  
Mulliken Population ◽  
Electronic Interactions ◽  
A Charge ◽  
Molecular Calculations ◽  
Scf Calculations

ABSTRACTMolecular ab initio SCF calculations on a cluster formed by Y, Cu(2)-O(2)-O(3) plane, Ba-O(1) plane and Cu(1)-O(4) chains are reported. The computations were performed for five different sets of lattice parameters of YBACu2O6+δ Each of these sets correspond to a values of the oxygen stoichiometry. Mulliken population analysis results show a charge transfer to the Cu(2)-O(2)-O(3) plane when the oxygen stoichiometry is increased from six to seven.

ELECTRONIC STRUCTURE CALCULATIONS FOR MoSe2 USING EXTENDED HUCKEL TIGHT-BINDING METHOD

2004 ◽  
Vol 18 (01) ◽  
pp. 35-44 ◽  
Author(s):  
DONALD H. GALVAN
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Population Analysis ◽  
Tight Binding ◽  
Electronic Structure Calculations ◽  
Total Density ◽  
Mulliken Population Analysis ◽  
Energy Bands ◽  
Mulliken Population ◽  
Structure Calculations

To gain insight into the electronic properties of MoSe 2 (molybdenum selenide, also known as drysdallite), electronic structure calculations, total and projected density of states, crystal orbital overlap population and Mulliken population analysis were performed. The calculated energy bands depict a semiconductor behavior with a direct gap (at K) of 0.91 eV and an indirect gap (from Γ to K) of 3.6 eV, respectively. Total and projected density of states provided information about the contribution from each orbital of each atom to the total density of states. Moreover, the bonding strength between some atoms within the unit cell was obtained. Mulliken population analysis corroborates the electron filling of the Mo dz2 orbitals in agreement with another experimental and theoretical results.

scholarly journals ELECTRONIC STRUCTURE CALCULATIONS FOR PrFe4P12 FILLED SKUTTERUDITE USING EXTENDED HUCKEL TIGHT-BINDING METHOD

2003 ◽  
Vol 17 (26) ◽  
pp. 4749-4762 ◽  
Author(s):  
DONALD H. GALVAN
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Population Analysis ◽  
Electronic Structure Calculations ◽  
Total Density ◽  
Mulliken Population Analysis ◽  
Mulliken Population ◽  
Metallic Behavior ◽  
Filled Skutterudite ◽  
Structure Calculations

To gain insight into the electronic properties of PrFe4P12 filled skutterudite, band electronic structure calculations, total and projected density of states, crystal orbital overlap population and Mulliken population analysis were performed. The energy bands yield a semi-metallic behavior with a direct gap (at Γ) of 0.02 eV. Total and Projected Density of States provided information of the contribution from each orbital of each atom to the total Density of States. Moreover, the bonding strength between some atoms within the unit cell was obtained. Mulliken Population Analysis suggests ionic behavior for this filled skutterudite.

Population Analysis with Hydrogen 2 p Polarization Functions Included in the INDO Basis Set

1980 ◽  
Vol 35 (12) ◽  
pp. 1350-1353
Author(s):  
J. C. Facelli ◽  
R. H. Contreras
Keyword(s):  
Ab Initio ◽  
Population Analysis ◽  
Basis Set ◽  
Ab Initio Methods ◽  
Mulliken Population Analysis ◽  
Indo Method ◽  
Hydrogen Atoms ◽  
Mulliken Population ◽  
Electron Population ◽  
Polarization Functions

Abstract Mulliken population analysis with 2p polarization functions included in the AO basis set of the INDO method has been performed for a set of molecules containing hydrogen as well as first row atoms. It is found that this enlargement of the basis set yields an increasing electron population in hydrogen atoms, in agreement with trends found in “ab initio” methods.

scholarly journals Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO2

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4139
Author(s):  
Barbora Vénosová ◽  
Ingrid Jelemenská ◽  
Jozef Kožíšek ◽  
Peter Rapta ◽  
Michal Zalibera ◽  
...  
Keyword(s):  
Quantum Theory ◽  
Oxidation State ◽  
Central Atom ◽  
Population Analysis ◽  
Mulliken Population Analysis ◽  
Mulliken Population ◽  
Theoretical Methods ◽  
Ni Oxidation ◽  
Shed Light

Two 15-membered octaazamacrocyclic nickel(II) complexes are investigated by theoretical methods to shed light on their affinity forwards binding and reducing CO2. In the first complex 1[NiIIL]0, the octaazamacrocyclic ligand is grossly unsaturated (π-conjugated), while in the second 1[NiIILH]2+ one, the macrocycle is saturated with hydrogens. One and two-electron reductions are described using Mulliken population analysis, quantum theory of atoms in molecules, localized orbitals, and domain averaged fermi holes, including the characterization of the Ni-CCO2 bond and the oxidation state of the central Ni atom. It was found that in the [NiLH] complex, the central atom is reduced to Ni0 and/or NiI and is thus able to bind CO2 via a single σ bond. In addition, the two-electron reduced 3[NiL]2− species also shows an affinity forwards CO2.

scholarly journals Effect of Doping on the Photoelectric Properties of Borophene

2021 ◽  
Vol 2021 ◽  
pp. 1-7
Author(s):  
Chunhong Zhang ◽  
Zhongzheng Zhang ◽  
Wanjun Yan ◽  
Xinmao Qin
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Population Analysis ◽  
Covalent Bond ◽  
Infrared Light ◽  
Chemical Bonds ◽  
Mulliken Population Analysis ◽  
Mulliken Population ◽  
Photoelectric Properties ◽  
Effect Of Doping

Borophene is a new type of two-dimensional material with a series of unique and diversified properties. However, most of the research is still in its infancy and has not been studied in depth. Especially in the field of semiconductor optoelectronics, there is no related research on the modulation of photoelectric properties of borophene. In this work, we focus on the effect of doping on the photoelectric properties of borophene by using the first-principles pseudopotential plane wave method. We calculate the geometric structure, electronic structure, Mulliken population analysis, and optical properties of impurity (X = Al, Ga) doped α-sheet borophene. The results show that α-sheet borophene is an indirect band gap semiconductor with 1.396 eV. The band gap becomes wider after Al and Ga doping, and the band gap values are 1.437 eV and 1.422 eV, respectively. Due to the orbital hybridization between a small number of Al-3p electrons and Ga-4p state electrons and a large number of B 2p state electrons near the Fermi level, the band gap of borophene changes and the peak value of the electron density of states reduces after doping. Mulliken population analysis shows that the B0-B bond is mainly covalent bond, but there is also a small amount of ionic bond. However, when the impurity X is doped, the charge transfer between X and B atoms increases significantly, and the population of the corresponding X-B bonds decreases, indicating that the covalent bond strength of the chemical bonds in the doped system is weakened, and the chemical bonds have significant directionality. The calculation of optical properties shows that the static dielectric constant of the borophene material increases, and the appearance of a new dielectric peak indicates that the doping of Al and Ga can enhance the ability of borophene to store electromagnetic energy. After doping, the peak reflectivity decreases and the static refractive index n0 increases, which also fills the gap in the absorption of red light and infrared light by borophene materials. The research results provide a basis for the development of borophene materials in the field of infrared detection devices. The above results indicate that doping can modulate the photoelectric properties of α-sheet borophene.

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.

Ab Initio SCF Procedure with Localized Molecular Orbitals of Fragments

1975 ◽  
Vol 30 (11) ◽  
pp. 1499
Author(s):  
J. Koller ◽  
A. Ažman
Keyword(s):  
Ab Initio ◽  
Molecular Orbitals ◽  
Basis Set ◽  
Localized Orbitals ◽  
Localized Molecular Orbitals ◽  
Molecular Systems

An ab initio procedure is described with a basis set of localized orbitals of the fragments. The method was tested on three molecular systems. The results are in agreement with the results of LCAO calculations

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