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High-Level Electron Correlation of the Indirect Nuclear Spin-Spin Coupling Constants in Some Small Diboranes and Lithium-Doped Diboranes
(Wiley-VCH, 2021-06)
We have investigated the spin-spin coupling constants (SSCC's) of diborane(4) and diborane(6), their Li-doped counterparts, and the dimerization of diborane(6), using the second order polarization propagator approximation ...
NMR spin–spin coupling constants in hydrogen-bonded glycine clusters
(John Wiley & Sons Inc, 2018-08)
The influence of the hydrogen bond formation on the NMR spin–spin coupling constants (SSCC), including the Fermi contact (FC), the diamagnetic spin-orbit, the paramagnetic spin-orbit, and the spin dipole term, has been ...
RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants
(John Wiley & Sons Inc, 2018-12)
In this article, the RPA(D) and HRPA(D) models for the calculation of linear response functions are presented. The performance of the new RPA(D) and HRPA(D) models is compared to the performance of the established RPA, ...
Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane
(American Institute of Physics, 2014-10-15)
We discuss the effect of electron correlation on the unexpected differential sensitivity (UDS) in the 1J(C-H) coupling constant of CH4 using a decomposition into contributions from localized molecular orbitals and compare ...
The effect of lone pairs and electronegativity on the indirect nuclear spin‐spin coupling constants in CH₂X (X=CH₂, NH, O, S): Ab initio calculations using optimized contracted basis sets
(American Institute of Physics, 2001-07)
The indirect nuclear spin–spin coupling constants of C₂H4, CH₂NH, CH₂O,CH₂O, and CH₂S were investigated by means of correlated ab initio calculations at the level of the second order polarization propagator approximation ...