Computation and interpretation of molecular Omega intracules.

Computation of molecular Hartree–Fock Wigner intracules

The computation of molecular Wigner intracules from Hartree–Fock wave functions using Gaussian basis functions is described. The Wigner intracule is a new type of intracule that contains information about both the relative position and momentum of the electrons. Two methods for evaluating the required integrals are presented. The first approach uses quadrature while the second requires summatio...

Computation and analysis of molecular Hartree±Fock momentum intracules

Atomic and molecular intracules for excited states.

Intracules in position space, momentum space and phase space have been calculated for low-lying excited states of the He atom, Be atom, formaldehyde and butadiene. The phase-space intracules (Wigner intracules) provide significantly more information than the position- and momentum-space intracules, particularly for the Be atom. Exchange effects are investigated through the differences between c...

The Effect of Omega-3 Fatty Acids on Serum Apelin Levels in Cardiovascular Disease: A Randomized, Double-Blind, Placebo-Controlled Trial

Background: Cardiovascular disease (CVD) is the leading cause of mortality worldwide. Omega-3 fatty acids have been shown to have both anti-atherogenic and anti-inflammatory effects through inducing the expression and production of adipokines. Adipokines such as apelin, have been observed to play a protective role in the incidence and progression of CVD. The aim of this study was to assess the ...

Intracule functional models. IV. Basis set effects.

We have calculated position and dot intracules for a series of atomic and molecular systems, starting from an unrestricted Hartree-Fock wave function, expanded using the STO-3G, 6-31G, 6-311G, 6-311++G, 6-311++G(d,p), 6-311++G(3d,3p), and 6-311++G(3df,3pd) basis sets as well as the nonpolarized part of Dunning's cc-pV5Z basis. We find that the basis set effects on the intracules are small and t...