The and states of N2+: hyperfine and nuclear quadrupole coupling constants, electric quadrupole moments, and electron-spin g-factors. A theoretical study

2004 ◽  
Vol 227 (1) ◽  
pp. 67-80 ◽  
Author(s):  
Pablo J. Bruna ◽  
Friedrich Grein
Keyword(s):  
Electron Spin ◽  
Theoretical Study ◽  
Electric Quadrupole ◽  
Coupling Constants ◽  
Quadrupole Moments ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
G Factors

The Rotational Zeeman Effect of Imines II. Cis- and Trans-Ethanimine and Trans-Syn- and Trans-Anti-Propenimine, their g-Tensors, Magnetic Susceptibility Anisotropics, Molecular Electric Quadrupole Moments, 14N Nuclear Quadrupole Coupling Constants, and 14N Spin-Rotation Coupling Constants; a Microwave Spectroscopic Study Combined with Quantum Chemical Calculations

1991 ◽  
Vol 46 (9) ◽  
pp. 785-798 ◽  
Author(s):  
H. Krause ◽  
D. H. Sutter
Keyword(s):  
Magnetic Susceptibility ◽  
High Field ◽  
Moment Tensor ◽  
Electric Quadrupole ◽  
Spin Rotation ◽  
Coupling Constants ◽  
Zero Field ◽  
Quadrupole Moments ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

Abstract The zero field 14N-hfs-multiplets and the high-field Zeeman-hfs-multiplets of low-J rotational transitions of the title compounds were observed in a flash pyrolysis setup under high-resolution conditions. From the zero-field hfs patterns the 14N spin-rotation coupling constants and the 14N nuclear quadrupole coupling constants were obtained. From the high-field Zeeman-hfs-multiplets, the diagonal elements of the molecular g-tensor and the anisotropies in the diagonal elements of the molecular magnetic susceptibility tensor were determined and were used to derive the diagonal elements of the molecular electric quadrupole moment tensor. INDO calculations and restricted Hartree-Fock self consistent field calculations with a basis of TZVP quality were carried out at the experimental structures and critically compared to the experimental results

scholarly journals NMR Detection of Oxygen Isotopes in TiO2 Single Crystal

1998 ◽  
Vol 53 (6-7) ◽  
pp. 305-308
Author(s):  
M. Tanigaki ◽  
S. Takeda ◽  
K. Matsuta ◽  
Y. Matsumoto ◽  
T. Minamisono ◽  
...  
Keyword(s):  
Single Crystal ◽  
Quadrupole Moment ◽  
Oxygen Isotopes ◽  
Electric Quadrupole ◽  
Coupling Constants ◽  
Quadrupole Moments ◽  
Quadrupole Interactions ◽  
Quadrupole Coupling ◽  
Nmr Signals

Abstract We studied the electric quadrupole interactions of Oxygen isotopes in a TiO2 single crystal. For 13O and 19O nuclei, quadrupole coupling constants were measured by the β-NMR technique, and for the 17O nucleus the FT-NMR technique was utilized. We synthesized a TiO2 single crystal which was enriched in 17O up to 5 atom % to observe NMR signals without any perturbations from impurities. Using the known quadrupole moment of 17O, EFGs at an O site in TiO2 and the quadrupole moments of 13O and 19O were determined.

Molecular g-Values, Magnetic Susceptibility, Anisotropics, Second Moments of the Electronic Charge Distribution. Molecular Electric Quadrupole Moment, and 14N Nuclear Quadrupole Coupling of Nitroethylene, CH2 = CH - N02

1991 ◽  
Vol 46 (8) ◽  
pp. 715-728
Author(s):  
J. Spiekermann ◽  
D. H. Sutter
Keyword(s):  
Magnetic Susceptibility ◽  
High Field ◽  
Electric Quadrupole ◽  
Coupling Constants ◽  
Electronic Charge ◽  
Electric Quadrupole Moment ◽  
Second Moments ◽  
Quadrupole Coupling ◽  
Electronic Charge Distribution ◽  
Nuclear Quadrupole

AbstractThe high-field linear and quadratic Zeeman effect has been observed in nitroethylene. The spectrum is complicated by the presence of 14N nuclear quadrupole coupling which was reanalyzed from low-J zero-field transitions observed under high resolution. Our 14N quadrupole coupling constants are Xaa = -0.8887(18) MHz, Xbb = +0.0429(29) MHz, Xcc = +0.8458(29) MHz (c-axis perpendicular to the molecular plane). Our g-values and magnetic susceptibility anisotropics, fitted to the observed high-field Zeeman multiplets, are gaa = -0.15 985(39), -0.07197(31), gcc= -0.01080(32), 2ξaa-ξbb-ξcc= + 19.07(43) * 10-6 erg * G-2 * mole-1 and 2ξbb- ξcc- ξaa = + 29.67(53) -10-6 erg * G-2 * mole-1 . From them, the anisotropics in the second moments of the electronic charge distribution and the components of the molecular electric quadrupole moment with respect to the principal inertia axes system follow as <a2> -<b2> = +36.55(7)Å2 , <b2> - <c2>= +23.58(9) Å2, <c2>-<a2> = -60.14(8) Å2, Qaa= -0.59(29) D * Å, Qbb = +0.07(36) D * Å, and Qcc = +0.52(46) D * Å. The 14N quadrupole coupling constants, the anisotropics in the second electronic moments and the quadrupole moments are compared to the corresponding Hartree-Fock SCF values calculated with the Gaussian 88 program. The discrepancy between the experimental values and the ab initio values is considerably larger than found earlier in a similar investigation of a group of imines

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