Partitioned equation-of-motion coupled cluster approach to indirect nuclear spin-spin coupling constants

1997 ◽  
Vol 266 (5-6) ◽  
pp. 456-464 ◽  
Author(s):  
Marcel Nooijen ◽  
S. Ajith Perera ◽  
Rodney J. Bartlett
Keyword(s):  
Nuclear Spin ◽  
Equation Of Motion ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupled Cluster ◽  
Cluster Approach ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Do corresponding coupling constants in hydrogen-bonded homo- and hetero-chiral dimers differ?

2010 ◽  
Vol 88 (8) ◽  
pp. 694-699 ◽  
Author(s):  
Janet E. Del Bene ◽  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Equation Of Motion ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupled Cluster ◽  
Absolute Value ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Isomeric Pairs

Ab initio equation-of-motion coupled cluster singles and doubles (EOM–CCSD) calculations have been carried out to evaluate spin–spin coupling constants in six pairs of homo- and hetero-chiral dimers: (HOOH)2, (H2NNH2)2, (FOOH)2, (FHNNH2)2, (HOOOH)2, and (FOOOH)2. Corresponding spin–spin coupling constants in these isomeric pairs of C2 and Ci symmetry may differ, but these differences are small and may not be detectable experimentally. For the complexes with O1–H···O and O1–H···F hydrogen bonds, 1J(O1–H) has a larger absolute value in the C2 isomer. For the same set of complexes, 1J(O1–O2) has a larger absolute value in the Ci isomer. No distinguishable patterns could be discerned in the remaining spin–spin coupling constants in the C2 and Ci isomers of these complexes, nor in complexes with N–H···N hydrogen bonds.

Computed EOM-CCSD 19F-19F Spin-Spin Coupling Constants in Small Organic Molecules

2003 ◽  
Vol 217 (12) ◽  
pp. 1565-1576 ◽  
Author(s):  
Janet E. Del Bene ◽  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Organic Molecules ◽  
Equation Of Motion ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupled Cluster ◽  
Small Organic Molecules ◽  
Straight Line ◽  
Spin Coupling Constants ◽  
Experimental Values ◽  
Spin Spin Coupling

AbstractTwo-, three-, and four-bond 19F-19F spin-spin coupling constants (nJFF) for a set of small fluoro-substituted organic molecules have been computed using ab initio equation-of-motion coupled cluster singles and doubles (EOM-CCSD) theory. The computed values reproduce the experimental signs and magnitudes of nJFF. The straight line that relates the experimental and computed coupling constants has a slope of approximately 1 and passes through the point (0,0 Hz) within the uncertainties of the fit. Hence, EOM-CCSD values of nJFF should be excellent predictors of experimental values when these are not available. All of the components of nJFF except for the diamagnetic spin-orbit term may be large and must be evaluated if agreement between theory and experiment is to be obtained.

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
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