Calculation of nuclear quadrupole splitting in high-Tcsuperconductors

1990 ◽  
Vol 42 (7) ◽  
pp. 4196-4201 ◽  
Author(s):  
Andres Saul ◽  
Mariana Weissmann
Keyword(s):  
Quadrupole Splitting ◽  
Nuclear Quadrupole

Communication through the phenyl ring: internal rotation and nuclear quadrupole splitting inp-halotoluenes

2013 ◽  
Vol 111 (14-15) ◽  
pp. 2189-2197 ◽  
Author(s):  
V. Alvin Shubert ◽  
David Schmitz ◽  
Melanie Schnell
Keyword(s):  
Internal Rotation ◽  
Quadrupole Splitting ◽  
Phenyl Ring ◽  
Nuclear Quadrupole

Calibration of strain vs nuclear quadrupole splitting in III–V quantum wells

1997 ◽  
Vol 70 (13) ◽  
pp. 1739-1741 ◽  
Author(s):  
D. J. Guerrier ◽  
R. T. Harley
Keyword(s):  
Quantum Wells ◽  
Quadrupole Splitting ◽  
Nuclear Quadrupole

Rotationskonstante und Kernquadrupolkopplungskonstante des Trimethylehlorsilans, bestimmt aus Mikrowellenspektren / Rotational Constant and Nuclear Quadrupole Coupling Constant of Trimethylchlorosilane, Determined by Microwave Spectrum

1973 ◽  
Vol 28 (7) ◽  
pp. 1230-1232
Author(s):  
Werner Zeil ◽  
Bernhard Haas
Keyword(s):  
Quadrupole Splitting ◽  
Quadrupole Coupling Constant ◽  
Rotational Constant ◽  
Microwave Spectrum ◽  
Coupling Constant ◽  
Nuclear Quadrupole Coupling Constant ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

The microwave spectrum of trimethylchlorosilane has been investigated between 8 and 20 GHz. The quadrupole splitting of the K = 0 lines of the transitions J = 2 → 3 and 3 → 4 have been determined. The quadrupole coupling constant of the Cl-35 atom is determined to -34.701 MHz, and the rotational constant is determined to B0 = 2197.382 MHz.

Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H -SiC

2021 ◽  
Vol 103 (24) ◽  
Author(s):  
F. F. Murzakhanov ◽  
B. V. Yavkin ◽  
G. V. Mamin ◽  
S. B. Orlinskii ◽  
H. J. von Bardeleben ◽  
...  
Keyword(s):  
Quadrupole Splitting ◽  
Ground State ◽  
Nuclear Quadrupole

Electronic structure characterization of FeIII-protoporphyrin IX (FeIII-PPIX) and β-hematin using calculated nuclear quadrupole resonance (NQR) and Mössbauer parameters

2008 ◽  
Vol 86 (12) ◽  
pp. 1095-1098
Author(s):  
Marjan A Rafiee ◽  
Nasser L Hadipour
Keyword(s):  
Nuclear Quadrupole Resonance ◽  
Quadrupole Splitting ◽  
Electronic Structures ◽  
Protoporphyrin Ix ◽  
Structure Characterization ◽  
B3lyp Method ◽  
Quadrupole Resonance ◽  
Mössbauer Parameters ◽  
Nuclear Quadrupole

In this work, we performed the ab initio calculation of quadrupolar parameters of 17O and 14N atoms in FeIII-protoporphyrin IX (FeIII-PPIX) and β-hematin molecules. Furthermore, the quadrupole splitting of iron atoms in these molecules were calculated. The calculations were carried out to explore the differences between the electronic structures of FeIII-PPIX and β-hematin. The results show that the value of quadrupole splitting of iron atom, Δ(57Fe), in FeIII-PPIX is exactly three-fold of its value in β-hematin. The electric field gradient (EFG) at the site of quadrupolar nuclei were calculated to obtain quadupolar parameters (χ, η, and Δ), using B3LYP method and an all-electron representation for iron (62111111/3311111/3111), as well as the 6-31G* basis for all other atoms.Key words: nuclear quadrupole resonance (NQR), hematin, β-hematin, malaria.

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