Improved Molecular Orbital Wave Functions and Nuclear Quadrupole Coupling in CO,N2, andLi2

1960 ◽  
Vol 32 (2) ◽  
pp. 461-465 ◽  
Author(s):  
James W. Richardson
Keyword(s):  
Molecular Orbital ◽  
Wave Functions ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

The 14N Nuclear Quadrupole Coupling in E- and Z-C-Cyanomethanimine; its Prediction from Restricted Hartree-Fock Wave Functions and its Experimental Determination by High Resolution Microwave Spectroscopy

1992 ◽  
Vol 47 (4) ◽  
pp. 573-582
Author(s):  
H. Krause ◽  
D. H. Sutter
Keyword(s):  
Microwave Spectroscopy ◽  
Wave Functions ◽  
Coupling Constants ◽  
Reasonable Accuracy ◽  
Molecular Plane ◽  
Hartree Fock ◽  
Field Gradients ◽  
Quadrupole Coupling ◽  
E And Z Isomers ◽  
Nuclear Quadrupole

AbstractThe 14N hyperfine multiplets of low-7 rotational transitions of the E and Z isomers of HN = CH - C ≡ N, produced by flash pyrolysis from (CH3)2N -C ≡ N as precursor, were observed and analysed. The quadrupole coupling constants determined are (c-axis perpendicular to the molecular plane): The observed hfs multiplets were predicted with reasonable accuracy from RHF/6-311G** field gradients, once the latter had been scaled appropriately to compensate partly for the typical errors in the RHF-wave functions. The hitherto unmeasured 14N hyperfine multiplets of the related pyruvonitriles, H - N = C(CH3) - C ≡ N, are predicted.

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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