Molecular Zeeman Effect and the Determination of the Molecular Magnetic Moments (g Values), Magnetic Susceptibilities, and Molecular Quadrupole Moments in Methyl Formate and Glycolaldehyde

1970 ◽  
Vol 53 (12) ◽  
pp. 4479-4485 ◽  
Author(s):  
J. H. S. Wang ◽  
W. H. Flygare
Keyword(s):  
Methyl Formate ◽  
Magnetic Moments ◽  
Zeeman Effect ◽  
Quadrupole Moments ◽  
Magnetic Susceptibilities

Zum Rotations-Zeeman-Effekt in Dimethylketen / Molecular Zeeman Effect and the Determination of the Molecular g Values, Paramagnetic Susceptibilities, and Molecular Quadrupole Moments in Dimethylketene

1972 ◽  
Vol 27 (4) ◽  
pp. 597-600 ◽  
Author(s):  
D. Sutter ◽  
L. Charpentier ◽  
H. Dreizler
Keyword(s):  
Magnetic Field ◽  
Zeeman Effect ◽  
Microwave Spectrum ◽  
Quadrupole Moments ◽  
Selection Rules ◽  
Rotational Transitions ◽  
The Magnetic Field

Abstract The rotational Zeeman-Effect in the microwave spectrum of dimethylketene was investigated at fieldstrengths close to 22 kG. Only ΔJ= 1 rotational transitions with ΔM = ± 1 selection rules did show appreciable splittings due to the magnetic field. From the splittings the diagonal elements of the molecular gr-tensor were determined to be: gaa = ∓ 0.020(3) ; gbb = ∓ 0.0165(8) ; gcc= + 0.0126(5). (Only the relative signs of the g-values are obtained from the experiment). The susceptibility anisotropics were found to be close to zero.

Nonlocal Susceptibilities and Molecular Electric Quadrupole Moments of 3-Fluoropyridine and 2,6-Difluoropyridine, a Rotational Zeeman Effect Study

1981 ◽  
Vol 36 (4) ◽  
pp. 332-346 ◽  
Author(s):  
D. Hübner ◽  
M. Stolze ◽  
D. H. Sutter
Keyword(s):  
Magnetic Susceptibility ◽  
Zeeman Effect ◽  
Electric Quadrupole ◽  
Effect Study ◽  
Quadrupole Moments ◽  
Molecular Plane ◽  
Magnetic Susceptibilities ◽  
Straight Line ◽  
Out Of Plane ◽  
Experimental Values

The rotational Zeeman effect spectra of 3-Fluoropyridine and 2,6-Difluoropyridine have been measured. The molecular g-values are gaa = - 0.0917(5), gbb = - 0.0476(5), gcc = +0.0194(5) for 3-Fluoropyridine and gaa= -0.0573(6), gbb =0.0311(6), gcc =0.0102(6) for 2,6-Difluoro- pyridine. The values for the magnetic susceptibility anisotropics in units of 10-6 erg/(G2 mol) are 2Xaa+Xbb + Xcc = 53.3(8), 2Xbb-Xcc-Xaa = 60.5(7) for 3-Fluoropyridine and 2Xaa-Xbb -Xcc = 48.4(11), 2Xbb-Xcc-Xaa=51.7(11) for 2,6-Difluoropyridine. Subtraction of the local atom contributions to the magnetic susceptibilities indicates that Fluorine quenching of the nonlocal out of plane contribution depends on the position of the substituent. Further, the data suggest a linear correlation between X⟂nonlocal and the “CNDO/2-π-density alternation”, which is used to predict susceptibility anisotropics of Fluorobenzenes and Fluoropyridines not yet measured.The molecular quadrupole moments are calculated from the Zeeman data and compared with the experimental values obtained for various fluorosubstituted Pyridines and Benzenes. If the quadrupole moments perpendicular to the molecular plane are referred to the centers of the six membered rings and are plotted against the number of Fluoroine substituents, nF, the plots closely follow a straight line with identical slopes for the Pyridine- and Benzenefamilies, but with different intercepts at nF = 0. From the “nF = 0 intercept” for the Fluorobenzenes we conclude that the Benzene quadrupole moment proposed earlier by Shoemaker and Flygare should probably be revised

scholarly journals The Molecular Zeeman Effect of Imines. I. Methanimine, its Molecular g-Tensor, its Magnetic Susceptibility Anisotropies, its Molecular Electric Quadrupole Moment, its Electric Field Gradient at the Nitrogen Nucleus, and its Nitrogen Spin-Rotation Coupling

1989 ◽  
Vol 44 (11) ◽  
pp. 1063-1078 ◽  
Author(s):  
H. Krause ◽  
D. H. Sutter
Keyword(s):  
Magnetic Susceptibility ◽  
Zeeman Effect ◽  
Electric Quadrupole ◽  
Spin Rotation ◽  
Coupling Constants ◽  
Zero Field ◽  
Quadrupole Moments ◽  
Magnetic Susceptibility Tensor ◽  
State Expectation ◽  
The Individual

Abstract The rotational Zeeman effect has been observed in methanimine which was produced from ethylenediamine by flash pyrolysis. The observed vibronic ground state expectation values of the molecular g-values, the magnetic susceptibility anisotropies and the molecular electric quadrupole moments are: gaa = -1.27099(22), gbb= -0.18975(7), gcc= -0.03440(8), 2ξaa-ξbb-ξcc = 12.49(19) · 10-6 ergG-2mol-1, 2ξbb-ξcc-ξaa = 5.22(11) · 10-6 ergG-2 mol-1 Qaa = 0.43(17) · 10-26esu cm2, Qbb= 1.08(10) · 10-26 esu cm2, and Qcc= -1.51 (26) . 10-26 esu cm2. With the TZVP ab initio value for the out-off plane electronic second moment as additional input, reliable values can be given also for the individual components of the magnetic susceptibility tensor and for the bulk susceptibility:ξ = (ξaa + ξbb + ξcc)/3=-13.13(88) · 10-6 erg G -2 mol-1. From low-J a-and b-type zero field transitions the spin-rotation coupling constants and the 14N nuclear quadrupole coupling constants could be redetermined with improved accuracy. These data are compared with our new theoretical results.

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