Weak Complexes of Dinitrogen: An Approach to the 14N-Nuclear Quadrupole Coupling Constant of Free N2

1992 ◽  
Vol 47 (1-2) ◽  
pp. 367-370 ◽  
Author(s):  
A. C. Legon ◽  
P. W. Fowler
Keyword(s):  
Ground States ◽  
Zero Point ◽  
Quadrupole Coupling Constant ◽  
Coupling Constants ◽  
Coupling Constant ◽  
Nuclear Quadrupole Coupling Constant ◽  
Quadrupole Coupling ◽  
Weak Complexes ◽  
Nuclear Quadrupole

AbstractThe 14N-nuclear quadrupole coupling constants χaa(14N<2>) and χaa(14N(1)) for the ground-states of the dimers 14N(2)14N(1) • • • HCCH and 14N(2)14N(1) • • • HC15N have been corrected for zero-point effects and for the electrical effects of the subunit HX to give two estimatesχ(14N) = -5.01 (13) and - 5.07 (8) MHz, respectively, for the coupling constant of the isolated 14N2 molecule

A Theoretical Study of the Vibrational Dependence of the Nuclear Quadrupole Coupling Constants of some Diatomic Molecules

1994 ◽  
Vol 49 (1-2) ◽  
pp. 133-136
Author(s):  
E.A.C. Lucken
Keyword(s):  
Field Gradient ◽  
Theoretical Study ◽  
Diatomic Molecules ◽  
Quadrupole Coupling Constant ◽  
Coupling Constants ◽  
Coupling Constant ◽  
Nuclear Quadrupole Coupling Constant ◽  
Second Derivatives ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

Abstract The nuclear quadrupole coupling constant was calculated as a function of inter nuclear distance for nine quadrupolar nuclei in eight diatomic molecules by the STO 321G method. From the value of the field-gradient and its first and second derivatives the vibrational dependence of the coupling constants were calculated and shown to com pare satisfactorily with experiment. The behaviour of the field-gradient as a function of inter nuclear distance can in most cases be rationalized in terms of the field-gradient that will arise for the infinitely separated atoms.

Nuclear Quadrupole Coupling Constant assignments for a series of azoles and azines by Hartree-Fock SCF-Cluster and Lattice Calculations

1996 ◽  
Vol 51 (5-6) ◽  
pp. 451-459 ◽  
Author(s):  
Michael H. Palmer
Keyword(s):  
Quadrupole Coupling Constant ◽  
Coupling Constants ◽  
Basis Sets ◽  
Coupling Constant ◽  
Hartree Fock ◽  
Field Gradients ◽  
Nuclear Quadrupole Coupling Constant ◽  
Quadrupole Coupling ◽  
Lattice Calculations ◽  
Nuclear Quadrupole

Abstract We present ab initio Hartree-Fock lattice calculations on a series of heterocyclic and other compounds. Some of these have previously been studied by cluster calculations with the same DZ basis sets at the SCF level. The electric field gradients at the nitrogen centres, are related to NQR experimental determinations of nuclear quadrupole coupling constants. The compounds studied include imidazole and pyrazole, 4-nitroimidazole, 4-nitropyrazole, pyrazine, and tetramethylpyrazine, pyridinium chloride, and N-methylpyridinium iodide, and pyridine-N-oxide.

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.

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