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Finite-temperature contact for a SU(2) Fermi gas trapped in a one-dimensional harmonic confinement
(American Physical Society, 2020-01)
We calculate the finite-temperature Tan's contact for N SU(2) fermions, characterized by repulsive contact interaction, trapped in a 1D harmonic confinement within a local density approximation on top of a thermodynamic ...
Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs
(American Chemical Society, 2010-02)
In this work, a new approach to studying coupling pathways for the Fermi contact term of NMR spin-spin coupling constants (SSCCs) is presented. It is based on the known form of propagating the Fermi hole through a canonical ...
On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin–Spin Coupling Constants: Vicinal Fluorine–Fluorine Couplings
(Elsevier Inc, 2005)
Locally dense basis set were developed for correlated ab initio calculations of vicinal fluorine fluorine indirect nuclear spin spin couplings in several saturated and unsaturated fluorinated hydrocarbons. We find that ...
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 ...
Dynamical thermalization of interacting fermionic atoms in a sinai oscillator trap
(Multidisciplinary Digital Publishing Institute, 2019-08-08)
We study numerically the problem of dynamical thermalization of interacting cold fermionic atoms placed in an isolated Sinai oscillator trap. This system is characterized by a quantum chaos regime for one-particle dynamics. ...
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 ...
NMR Spectroscopic Parameters of Molecular Systems with Strong Hydrogen Bonds
(American Chemical Society, 2010-07)
A series of closed H-bonded molecules that have (or not) delocalized bonds were studied. The dependence of both NMR spectroscopic parameters σ and J-couplings, and also the energy stability of such molecules with H-bond ...
Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes
(Elsevier Academic Press Inc., 2005-12)
In this work J(13C,13C) coupling constants and the principal components of nuclear magnetic shielding constants in the C60, C70, and Cð6KÞ 60 fullerenes are calculated at the B3LYP/cc-pCVDZ-sd level using optimized ...
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 ...
Large long-range F-F indirect spin-spin coupling constants. Prediction of measurable F-F couplings over a few nanometers
(American Chemical Society, 2004-05)
Large long-range indirect nuclear spin coupling constants are of great interest for quantum computers. But they are rarely observed and are usually considered very small, unless the coupled nuclear spins are proximate in ...