Mulliken Population Analysis and Point Charge Model of Molecules

1980 ◽  
Vol 19 (1-4) ◽  
pp. 242-254 ◽  
Author(s):  
S. Huzinaga ◽  
S. Narita
Keyword(s):  
Point Charge ◽  
Population Analysis ◽  
Mulliken Population Analysis ◽  
Point Charge Model ◽  
Mulliken Population ◽  
Charge Model

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.

Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model

1999 ◽  
Vol 110 (2) ◽  
pp. 741-754 ◽  
Author(s):  
Jay L. Banks ◽  
George A. Kaminski ◽  
Ruhong Zhou ◽  
Daniel T. Mainz ◽  
B. J. Berne ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Point Charge ◽  
Point Charge Model ◽  
Polarizable Force Field ◽  
Charge Model

Die paramagnetische Elektronenresonanz (EPR) des Europiums (Eu2+) in Cadmiumfluorid

1968 ◽  
Vol 23 (12) ◽  
pp. 1980-1987 ◽  
Author(s):  
H. J. Gläser ◽  
D. Geist
Keyword(s):  
Point Charge ◽  
Inhomogeneous Broadening ◽  
Epr Spectrum ◽  
Point Charge Model ◽  
Charge Model ◽  
Epr Parameters ◽  
The Eu

The EPR-parameters of Eu2+ substituted for Cd2+ in CdF2 have been measured at 300, 77 and 1,5°K. They are summarized in Table 1. The EPR spectrum is that of an S-state-ion in a cubic environment. As with Eu2+ inCaF2, SrF2 or BaF2 there is in CdF2 a superhyperfine (SHF) -interaction between the Eu2+- and F–-ions, which results mostly in an inhomogeneous broadening of the lines but sometimes in CdF2 in a splitting. There are some indications that the point charge model is not fully correct and that a slight deviation from the cubic environment does exist.

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.

Semiempirical Calculations of Valence Force Constants in C2X4, C3X4 and C4X4 Compounds

1981 ◽  
Vol 36 (7) ◽  
pp. 759-762 ◽  
Author(s):  
G. Díaz Fleming ◽  
W. Kosmus ◽  
K. Kalcher
Keyword(s):  
Point Charge ◽  
Electron Distribution ◽  
Force Constants ◽  
Semiempirical Calculations ◽  
Point Charge Model ◽  
Valence Force ◽  
Charge Model ◽  
Static Electron

Abstract e m ie m p iric a l C a lc u la tio n s o f V a le n c e F o rc e C o n s ta n ts in C 2X 4 , C3X4 a n d C 4X 4 C o m p o u n d s Valence force constants were calculated for C2X4, C3X4 and C4X4 (X = H, F, Cl, Br) with a point charge model using CNDO data. The magnitude of the valence force constants is discussed in terms of the polarization of the static electron distribution.

Polarizable point‐charge model for water: Results under normal and extreme conditions

1996 ◽  
Vol 105 (11) ◽  
pp. 4742-4750 ◽  
Author(s):  
Igor M. Svishchev ◽  
Peter G. Kusalik ◽  
Jian Wang ◽  
Russel J. Boyd
Keyword(s):  
Point Charge ◽  
Extreme Conditions ◽  
Point Charge Model ◽  
Charge Model
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