EJectron density distriiutions, derived from ap initio molecular wavefunttions, have been calculated for CNand SCNions. From these dynamic densities were calculated assuming-rigid body thermal. vibrations of the molecules. Comparison with the difference density in NaCN + 2&O, NaSCN and N&SCW, observed by X-ray diffraction, is fair. Remaining differences between theory and experiment are discuss...

To the memory of my first teacher Isaak Yakovlevich Pomeranchuk. Abstract The main features of QCD, e.g. confinement, chiral symmetry breaking, Regge trajectories are naturally and economically explained in the framework of the Field Correlator Method (FCM). The same method correctly predicts the spectrum of hybrids and glueballs. When applied to DIS and high-energy scattering it leads to the i...

In the framework of quantum perturbation theory the self-consistent method of calculation of electron scattering rates in nanowires with the one-dimensional electron gas in the quantum limit is worked out. The developed method allows both the collisional broadening and the quantum correlations between scattering events to be taken into account. It is an alternative per se to the Fock approximat...

A minimalist self-consistent field theory for small amphiphilic molecules is presented. The equations for this model are less involved than those for block copolymers and are easily implemented computationally. A new convergence technique based on a variant of Anderson mixing is also presented which allows the equations to be solved more rapidly than block copolymer self-consistent field theory...

We study the phase behavior of ternary blends of Aand B-homopolymers and symmetric, or slightly asymmetric, AB-diblock copolymer as obtained from self-consistent field theory. We choose one value of the segregation in the weak to intermediate regime and determine the effects of varying the relative degrees of polymerization of the components. The diagrams we obtain, which contain the classical ...

Using the recently introduced maximum overlap method and Hartree–Fock Perturbation Theory (HFPT), we compute Hartree–Fock (HF) wavefunctions for triplet 1s ns states of the helium atom. Comparison with near-exact results from Nakatsuji’s free ICI method reveals that HF theory provides a simple route to accurate energies of these Rydberg states, especially for large n. © 2009 Wiley Periodicals, ...

Spontaneous fission barriers, quadrupole inertia, and zero-point quadrupole-energy corrections are calculated for 252,256,258 Fm in the framework of the self-consistent Skyrme-Hartree-Fock+BCS theory. Two ways of computing dynamical inertia are employed: the Gaussian Overlap Approximation to the Generator Coordinate Method and crank-ing ansatz. The Skyrme results are compared with those of the ...

Molecular magnetizabilities have been calculated at the Hartree-Fock level for a series of diamagnetic molecules: H20, NH3 , CH4 , PH3 , H2S, CO2 , CSO, CS2 , and C3H4 • Gauge invariance is imposed by the use of London atomic orbitals. The results are compared to those obtained with the IGLO (individual gauge for localized orbitals) method and are found to converge faster to the basis set limit...