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1993 (1)
1Author    Jiahu Wang, VedeneH. SmithRequires cookie*
 Title    Ab initio Study of the Electric Field Gradients in SC1 2  
 Abstract    The electric field gradients (EFG) in SC1 2 have been computed with both self-consistent-field (SCF) and configuration-interaction (CI) methods. The predicted EFG, along with the nuclear quadrupole moment Q N of 35 C1 and 37 C1 from other sources, allows us to compare theoretical quadrupole coupling constants with new experimental results. The best values obtained agree with the experiment within 3%. It has been found that the principal axis of the coupling tensor does not coincide with the S-Cl internuclear axis, and the tilt angle has been predicted close to that from experiment. 
  Reference    Z. Naturforsch. 48a, 699—702 (1993); received March 13 1993 
  Published    1993 
  Keywords    Electric field gradient, Nuclear quadrupole coupling constant, SC1 2, ab initio method, Bent chemical bond 
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 TEI-XML for    default:Reihe_A/48/ZNA-1993-48a-0699.pdf 
 Identifier    ZNA-1993-48a-0699 
 Volume    48