spin density

In the radical the unpaired spin density on nitrogen is estimated to be ca. 25%.

In general, the ability to delocalize spin density onto the substituent decreases as n increases.

The electrical resistivity is obtained from a transport equation that includes the spin density matrix.

Spin density is electron density applied to free radicals.

When the system temperature is lowered, more spin density waves and Cooper pairs are created, eventually leading to superconductivity.

Spin density distributions are also given.

New insight is gained regarding the superiority of spin density calculations using Chipman's basis sets.

One pointer could be the electronic distribution in the radicals (spin density distribution).

For closed-shell molecules (in which all electrons are paired), the spin density is zero everywhere.

Spin density is an indicator of reactivity of radicals.

For the exchange-correlation functional we used the recent accurate results of Vosko et al. in the local spin density approximation.

The effect of R on the spin density depends on the oxidation state of the sulphur.

Here we present density maps of the spin density, and the orbital current density.

Total densities and unpaired spin densities are compared.

Keywords: hydrogen bonds, Xα method, local spin density method.

Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations.

The signal that we get, is thus neither T1 nor T2 weighted, but mainly influenced by differences in proton or spin density.

Consequently a substantial unpaired spin density may result at the carbonyl oxygen atom which could lead to abstraction reactions.

Examples of such ground states are superconductors, ferromagnets, Jahn-Teller distortions and spin density waves.

Spin density calculations according to the method of McLachlan give the assignments of most experimental splittings.

Examples of materials with a nonzero spin density are molecular fluids, the electromagnetic field and turbulent fluids.

A singularity-free solution for a static charged fluid sphere in the presence of spin density is obtained in Einstein–Cartan theory.

A set of examples will be given, covering in particular, rare earth systems, the hexaborides and the study of the spin density in ferromagnetic superconductors.

Properties, such as electron density or spin density can be calculated for a regular grid of points in space and saved as a cube file.

Likewise, there are spin density waves (whose velocity, to lowest approximation, is equal to the unperturbed Fermi velocity).