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A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
(John Wiley & Sons Ltd, 2008-02)
Several theoretical methods have been used to compute ²JHH in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to CI (28molecules). Since the calculations also provide ¹JXH spin‐spin coupling ...
Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl
(American Institute Of Physics, 2010-08)
The aug-cc-pVTZ-J series of basis sets for indirect nuclear spin-spin coupling constants has been extended to the atoms B, Al, Si, P, and Cl. The basis sets were obtained according to the scheme previously described by ...
The electronic origin of unusually large nJFN coupling constants in some Fluoroximes
(Wiley, 2013-04-04)
SOPPA(CCSD) calculations show that the FC term is the most important contribution to the through-space transmission of JFN coupling constants for the fluoroximes studied in this work. Because of the well-known behavior of ...
Freezing of the QCD coupling constant and the pion form factor
(World Scientific Publ Co Pte Ltd, 2003-01-01)
The possibility that the QCD coupling constant (alpha(s)) has an infrared finite behavior (freezing) has been extensively studied in recent years. We compare phenomenological values of the frozen QCD running coupling between ...
Stereochemical dependence of NMR geminal spin-spin coupling constants
(Wiley-blackwellHobokenEUA, 2009)
Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach
(John Wiley & Sons Inc, 2014-04)
This work studies the ability of the two-center local spin quantities, provided by the partitioning of the expectation value of the spin-squared operator math formula corresponding to N-electron systems, for determining ...
Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
(Wiley, 2008-09)
Ab initio equation of motion coupled cluster singles and doubles (EOM–CCSD) and second-order polarization propagator approximation (SOPPA) calculations have been performed to evaluate spin–spin coupling constants for FCCF ...
Efeito das interações hiperconjugativas na constante de acoplamento ¹J CH da hexametilenotetramina e do adamantano: estudo teórico e experimentalEffects of hyperconjugative interactions on ¹J CH coupling constant for hexamethyl-enetetramine and adamantane: theoretical and experimental study
(Sociedade Brasileira de Química, 2007)
The use of locally dense basis sets in the calculation of indirect nuclear spin–spin coupling constants: The vicinal coupling constants in H3C–CH2X (X=H, F, Cl, Br, I)
(American Institute of Physics, 2000-03)
We have calculated the vicinal indirect nuclear spin-spin coupling constants 3J1H1H3J1H1H in the series of molecules H3C–CH2XH3C–CH2X with X=H, F, Cl, Br, and I at the self-consistent field level and using the second order ...