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Mostrando ítems 1-10 de 38
The electronic origin of unusually large (n)J(FN) coupling constants in some fluoroximes
(Wiley-blackwellHobokenEUA, 2013)
The analysis of NMR J-couplings of saturated and unsaturated compounds by the localized second order polarization propagator approach method
(American Institute of Physics, 2012-05)
Calculations of NMR J-coupling with polarization propagators are not invariant under unitary transformations at second order level of approach, second order polarization propagator approach (SOPPA). They are only invariant ...
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, ...
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 ...
On the invariance of polarization propagators at SOPPA level of approach under unitary transformations of MOs
(Elsevier Science, 2020-12)
Polarization propagators can be identified with linear responses of a system to external/internal perturbing fields, being that responses experimentally measurable. Then, approximated and reliable calculations with propagators ...
Unexpected Geometrical Effects on Paramagnetic Spin-Orbit and Spin-Dipolar (2)J(FF) Couplings
(Amer Chemical SocWashingtonEUA, 2012)
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 ...
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 ...
Analysis of electron correlation effects and contributions of NMR J-couplings from occupied localized molecular orbitals
(American Chemical Society, 2012-01)
NMR J-coupling calculations at the secondorder of polarization propagator approach, SOPPA, are among the most reliable. They include a high percentage of the total electron correlation effects in saturated and unsaturated ...