Approximating correlation effects in multiconfigurational self-consistent field calculations of spin-spin coupling constants

2008 ◽  
Vol 128 (8) ◽  
pp. 084108 ◽  
Author(s):  
J. San Fabián ◽  
E. Díez ◽  
J. M. García de la Vega ◽  
R. Suardíaz
Keyword(s):  
Coupling Constants ◽  
Spin Coupling ◽  
Correlation Effects ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Calculation of the n.m.r. spin-spin coupling constants in ethylene

1967 ◽  
Vol 302 (1468) ◽  
pp. 25-34 ◽  
Keyword(s):  
Coupling Constants ◽  
Spin Coupling ◽  
Field Calculation ◽  
Empirical Methods ◽  
Qualitative And Quantitative ◽  
Self Consistent Field ◽  
Spin Coupling Constants ◽  
Semi Empirical ◽  
Spin Spin Coupling ◽  
Good Agreement

A comparison is made of several semi-empirical and non-empirical methods of calculating spin-spin coupling constants. It is concluded that semi-empirical methods are inadequate for accurate calculations, and qualitative and quantitative arguments are given in support of the view that it is essential to allow for electron correlation. A self-consistent-field calculation with configuration interaction gives good agreement with experiment for J cis and J trans in ethylene; the agreement for J gem is less satisfactory, but analysis of the main contribution to J gem shows that it is extremely sensitive to the detailed form of the wave-function.

Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4

1997 ◽  
Vol 91 (5) ◽  
pp. 897-907 ◽  
Author(s):  
SHEELA KIRPEKAR ◽  
THOMAS ENEVOLDSEN ◽  
JENS ODDERSHEDE ◽  
WILLIAM RAYNES
Keyword(s):  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling
Sign in / Sign up

Export Citation Format

Share Document