Nuclear quadrupole coupling in the hydrogen molecule: A molecular orbital description

1974 ◽  
Vol 61 (12) ◽  
pp. 5032-5034 ◽  
Author(s):  
Lawrence C. Snyder
Keyword(s):  
Molecular Orbital ◽  
Hydrogen Molecule ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

scholarly journals Notizen: Nuclear Quadrupole Resonance of N14 in Pyridine Complexes

1970 ◽  
Vol 25 (10) ◽  
pp. 1509-1510
Author(s):  
Tae-Kyu Ha ◽  
C.T. O'Konski
Keyword(s):  
Nuclear Quadrupole Resonance ◽  
Molecular Orbital ◽  
Resonance Spectroscopy ◽  
Pyridine Complexes ◽  
Mo Calculation ◽  
Quadrupole Coupling ◽  
Quadrupole Resonance ◽  
Nuclear Quadrupole

Abstract Shifts in the nuclear quadrupole coupling are detected for N14 in pyridine complexes by pure nuclear quadrupole resonance spectroscopy (NQR). These are compared with values obtained by the Townes-Dailey method using a simple molecular-orbital (MO) calculation for the pyridine-pyrrole system.

CNDO/2 study of some polyvalent iodine compounds. I. Negative ions

1974 ◽  
Vol 27 (7) ◽  
pp. 1381 ◽  
Author(s):  
RW Hollingworth ◽  
S Hacobian
Keyword(s):  
Molecular Orbital ◽  
Negative Ions ◽  
Force Constants ◽  
Coupling Constants ◽  
Molecular Orbital Calculations ◽  
Harmonic Force ◽  
Iodine Compounds ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Equilibrium Geometries

A study has been made of the bonding of some negative polyvalent iodine ions by means of CNDO/2 molecular orbital calculations. The theoretical equilibrium geometries, harmonic force constants, nuclear quadrupole coupling constants and charge distributions have been calculated. The results tend to confirm the Pimentel theory of bonding, whereby iodine achieves its polyvalence through the delocalization of electrons in the molecular orbital composed of the bonding p-orbitals of the atoms in the ions.

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