Theoretical study of magnetic susceptibilities of small molecules by SCF-LCAO-MO-MINDO/3 method

1980 ◽  
Vol 58 (8) ◽  
pp. 767-771
Author(s):  
Prabhat K. K. Pandey ◽  
P. Chandra
Keyword(s):  
Magnetic Susceptibility ◽  
Small Molecules ◽  
Theoretical Study ◽  
Gauge Invariant ◽  
Magnetic Susceptibilities ◽  
Atomic Orbitals ◽  
Paramagnetic Contribution ◽  
Indo Calculations ◽  
Diamagnetic Contribution ◽  
Lcao Mo

Magnetic susceptibilities of small hydrocarbons and water are calculated by employing gauge-invariant atomic orbitals within MINDO/3 approximation. A comparison with available INDO calculations indicates that MINDO/3 gives reasonable values for diamagnetic contribution, but in general overestimates the paramagnetic contribution to magnetic susceptibility.

Finite Perturbation Studies of Magnetic Susceptibility and Shielding with GIAO

1977 ◽  
Vol 32 (5) ◽  
pp. 411-414 ◽  
Author(s):  
Matjaž Žaucer ◽  
Danilo Pumpernik ◽  
Milan Hladnik ◽  
Andrej Ažman
Keyword(s):  
Magnetic Susceptibility ◽  
Perturbation Method ◽  
Ab Initio ◽  
Basis Set ◽  
Magnetic Shielding ◽  
Gauge Invariant ◽  
Susceptibility Tensor ◽  
Atomic Orbitals ◽  
Magnetic Susceptibility Tensor ◽  
Finite Perturbation

Abstract The magnetic susceptibility tensor and proton and fluorine magnetic shielding tensors are cal­ culated for F2 and (FHF)- using an ab initio finite perturbation method with gauge-invariant atomic orbitals (GIAO). The discussion of the basis set deficiency shows that the calculated values for the susceptibilities are reliable. Simple additivity (Pascal rule) for the susceptibility is con­ firmed.

Theoretical Study on the Proton Affinity of Small Molecules Using Gaussian Basis Sets in the LCAO–MO–SCF Framework

1968 ◽  
Vol 49 (8) ◽  
pp. 3596-3601 ◽  
Author(s):  
A. C. Hopkinson ◽  
N. K. Holbrook ◽  
K. Yates ◽  
I. G. Csizmadia
Keyword(s):  
Small Molecules ◽  
Proton Affinity ◽  
Theoretical Study ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Lcao Mo

Magnetic susceptibility of actinide(iii) cations: an experimental and theoretical study

2016 ◽  
Vol 18 (9) ◽  
pp. 6515-6525 ◽  
Author(s):  
Matthieu Autillo ◽  
Laetitia Guerin ◽  
Hélène Bolvin ◽  
Philippe Moisy ◽  
Claude Berthon
Keyword(s):  
Magnetic Susceptibility ◽  
Quantum Chemistry ◽  
Theoretical Study ◽  
Tritiated Water ◽  
Radioactive Decay ◽  
Uranium Isotopes ◽  
Magnetic Susceptibilities ◽  
Quantum Chemistry Calculations

Radioactive decay on magnetic susceptibility measurements by the Evans's method has been characterized on two uranium isotopes and on tritiated water. Quantum chemistry calculations have been performed to explain Pu(iii), Am(iii) and Cm(iii) magnetic susceptibilities corrected from the radioactivity effects.

Magnetic Susceptibilities of 2T2 Ions. Part 1

1972 ◽  
Vol 50 (10) ◽  
pp. 1468-1471 ◽  
Author(s):  
Alan D. Westland
Keyword(s):  
Magnetic Susceptibility ◽  
Excited State ◽  
Reduction Factor ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupling Constant ◽  
Magnetic Susceptibilities

An expression for the magnetic susceptibility of octahedral d1 complexes is derived exactly in terms of an orbital reduction factor k taking into account the presence of the formal 2E excited state. Sample calculations show that the improved expression gives results for susceptibility which are lower at times by several percent from those given by previous expressions. The results given by Figgis using Kotani's method are adequately precise when the spin–orbit coupling constant is no larger than ~0.1 Dq.

Furan and Thiophene Analogs of Phenanthrene A Theoretical Study of the Absorption Spectra of Benzodifurans, Benzodithiophenes and Thienobenzofurans

1971 ◽  
Vol 26 (12) ◽  
pp. 1235-1240 ◽  
Author(s):  
L. Klasinc ◽  
J. V. Knop
Keyword(s):  
Absorption Spectra ◽  
Theoretical Study ◽  
Oscillator Strengths ◽  
Electron Transitions ◽  
Good Agreement ◽  
Lcao Mo

The LCAO -MO -SCF -CI method was applied to benzo(1,2-b : 4,3-b′) -difuran and -dithiophene, benzo (2,1-b : 3,4-b′) -difuran and -dithiophene, benzo (1,2-b : 3,4-b′) -difuran and -dithiophene, thieno (2,3-e) benzofuran, thieno (3,2-e) benzofuran, thieno (3,2-g) benzofuran, thieno (2,3-g) benzofuran, benzofuran, benzothiophene and phenanthrene. The calculated π-electron transitions and their oscillator strengths are in good agreement with known absorption spectra. The resemblance of these spectra to the absorption spectra of phenanthrene and phenanthrolines is discussed.

MAGNETIC SUSCEPTIBILITY OF THE RELATIVISTIC ELECTRON GAS

1999 ◽  
Vol 13 (26) ◽  
pp. 3133-3147 ◽  
Author(s):  
LAUREAN HOMORODEAN
Keyword(s):  
Magnetic Susceptibility ◽  
Relativistic Electron ◽  
Electron Gas ◽  
Electron Gases ◽  
Magnetic Susceptibilities ◽  
Electron Positron

The magnetic susceptibilities of the degenerate and nondegenerate relativistic electron gases, and of the nondegenerate electron–positron gas are presented.

THEORETICAL STUDY OF SANDWICH COMPLEXES [Fe(η4 - E4)2]2- (E = N, P, As, Sb, AND Bi)

2007 ◽  
Vol 06 (02) ◽  
pp. 363-376 ◽  
Author(s):  
ZHIWEI LI ◽  
CUNYUAN ZHAO ◽  
LIUPING CHEN
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Sandwich Complexes ◽  
Functional Theory ◽  
Atomic Orbitals ◽  
Orbital Interactions ◽  
The Stability ◽  
Equilibrium Geometries ◽  
Orbital Analysis ◽  
Iron Center

The equilibrium geometries, energies, harmonic vibrational frequencies, stability, and aromaticities for the [Formula: see text], E 4 Fe , and [ Fe (η4 - E 4)2]2- ( E = N, P, As, Sb, and Bi ) species are studied using density functional theory (DFT). The ground states of the E 4 Fe and [ Fe (η4 - E 4)2]2- systems are predicted to be Cs and D4d structures, respectively. Orbital analysis indicates that the orbital interactions between the π orbitals of the ligands and the atomic orbitals of the d 6 iron center are the main bonding scheme for these [ Fe (η4 - E 4)2]2- (D4d) complexes. The stability of the [ Fe (η4 - E 4)2]2- complexes exhibits the order P > As > Sb > Bi > N for E. On the basis of comparison with the known ferrocene, the NICS analysis confirms that the [ Fe (η4 - E 4)2]2- (D4d) as well as ferrocene are aromatic. The dissected NICS reveals that the aromaticities of the [ Fe (η4 - E 4)2]2- (D4d) are primarily attributed to the effects of their E–E π bonds and Fe lone pairs.

The magnetization and magnetic susceptibility of GaAs Gaussian quantum dot with donor impurity in a magnetic field

2019 ◽  
Vol 33 (34) ◽  
pp. 1950422 ◽  
Author(s):  
Mohammad Elsaid ◽  
Mohamoud Ali ◽  
Ayham Shaer
Keyword(s):  
Magnetic Field ◽  
Magnetic Susceptibility ◽  
Quantum Dot ◽  
Theoretical Study ◽  
Donor Impurity ◽  
Confinement Potential ◽  
Potential Depth ◽  
Diagonalization Method ◽  
Electron Quantum ◽  
Exact Diagonalization Method

We present a theoretical study to investigate the effect of donor impurity on the magnetization (M) and the magnetic susceptibility [Formula: see text] of single electron quantum dot (QD) with Gaussian confinement in the presence of a magnetic field. We solve the Hamiltonian of this system, including the spin, by using the exact diagonalization method. The ground state binding energy (BE) of an electron has been shown as a function of QD radius and confinement potential depth. The behaviors of the magnetization and the magnetic susceptibility of a QD have been studied as a function of temperature, confinement potential depth, quantum radius and magnetic field. We have shown the effect of donor impurity on the magnetization and magnetic susceptibility curves of Gaussian quantum dot (GQD).

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