Electronic structure of saturated hydrocarbons in the semi-empirical equivalent orbital method

The problem of obtaining the matrix elements of Hartree-Fock Hamiltonians for alkanes using the EO method is considered. It has been shown that the data on the electronic structure of diamond together witht ₁/e splitting in the neopentane photoelectron spectrum are helpful to produce such EO method parameter scale which involves even “through space” interactions. In terms of the EO method the photoelectron spectra of propane, butane, isobutane, and neopentane are interpreted. The valence band structure of polyethylene in analytical form is obtained.     

Solution of periodic Poisson's equation and the Hartree–Fock approach for solids with extended electron states: Application to linear augmented plane wave method

We formulate a Hartree–Fock‐LAPW method for electronic band structure calculations. The method is based on the Hartree–Fock–Roothaan approach for solids with extended electron states and closed core shells where the basis functions of itinerant electrons are linear augmented plane waves. All interactions within the restricted Hartree–Fock approach are analyzed and in principle can be taken into account. In particular, we obtained the matrix elements for the exchange interactions of extended states and the crystal electric field effects. To calculate the matrix elements of exchange for extended states, we first introduce an auxiliary potential and then integrate it with an effective charge density corresponding to the electron exchange transition under consideration. The problem of finding the auxiliary potential is solved by using the strategy of the full potential LAPW approach, which is based on the general solution of periodic Poisson's equation. Here, we use an original technique for the general solution of periodic Poisson's equation and multipole expansions of electron densities. We apply the technique to obtain periodic potentials of the face‐centered cubic lattice and discuss its accuracy and convergence in comparison with other methods. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002     

Estimating the limits of the Fresnel diffraction range for de broglie waves corresponding to particles with Z = 1–2 incident on various nuclei

The aim of this work is to determine the regions where Fresnel diffraction can be observed on different nuclear targets at different energies of the incident particles. The boundaries of the corresponding regions are determined, allowing us to estimate the range of the nuclear targets and the energies of the incident particles upon whose interaction we observe the diffraction effect.     

Determining the statistical weight of multicluster wave functions for light nuclei in a parametrized phase analysis

The experimental angular distributions of light alpha-cluster nuclei are described. Based on fitting, we find that the experimental angular distribution splits into two diffraction modes: the first has a short oscillation period on the nucleus as a whole, and the second has long oscillation periods on the alpha-cluster substructures. Fitting also reveals that the cross sections rising above the Rutherford level for light nuclei is explained by the additivity (modulation) of the alpha-particle mode of elastic scattering (the scattering of alpha particles on alpha-particle clusters).     

The Dependence of the Deformation of Exotic Nuclei on the Half-Life

A correlation between the parameter β2 and a half-life T1/2 for oblate nuclei with sign β2 < 0 and an anticorrelation for elongated nuclei sign β2 > 0 are found. These analytical expressions for the function β2(T1/2) make it possible to calculate the shape parameters of β2 nuclei if we know the half-lives T1/2 for exotic nuclei for which this value is most accurately measured.     

Modeling of the Distribution of Radionuclide Concentrations in Organs and Tissues of the Human Body

Physics of Atomic Nuclei - On the basis of previous studies carried out by the authors of this work, it was shown that the external environment of a person has a rather strong effect on the annual...     

Measuring elastically scattered 18 MeV deuterons and the shape of nuclei

The angular distributions of 18 MeV deuterons elastically scattered on ⁹Be, ¹⁰B, ¹³C, ²⁴Mg, and ²⁵Mg nuclei are measured using the U-150M cyclotron at the Institute for Nuclear Physics (Almaty, Kazakhstan). The free parameters of the scattering matrix of parametrized phase analysis are determined. We estimate the sign of the nucleus??s deformation for even nuclei ⁶⁴Ni, ⁶⁴Zn, ¹⁴⁴Sm, ¹⁸²W, ¹⁸⁴W, ¹⁹²Os, ²³⁸U, and odd nuclei ⁵⁹Co, ⁶³Cu, ⁸⁹Y, ⁹³Nb, ¹⁰³Rh, ¹⁰⁷Ag, ¹⁸¹Ta, ¹⁹⁷Au, ²⁰⁵Tl, and ²⁰⁹Bi.     

Erratum: Solution of periodic Poisson's equation and the Hartree‐Fock approach for solids with extended electron states: Application to linear augmented plane wave method,International Journal of Quantum Chemistry Volume 89, Number 2, 2002, pages 57–85

The original article to which this Erratum refers was published in Int J Quantum Chem 2002, 89, 57–85 International Journal of Quantum Chemistry (2002) 89(2) 57–85     

Electronic structure of saturated hydrocarbons in the semiempirical equivalent orbital method

The problem of matrix elements of the Hartree-Fock Hamiltonian for saturated hydrocarbons in the EO method is considered. It is stated, that all the proposed scales of such parameters are incomplete or lead to an incorrect band structure of diamond. It is shown that the data on the band structure of diamond may be useful to obtain the full scale of the parameters for the calculations of the electronic structure of hydrocarbons.     

Simulation of interactions between DNA and diglycerides

Calculations by molecular mechanics methods showed that diglycerides containing stearic, oleic, linoleic, or linolenic acids can bind to DNA. The binding energy of diglycerides to the DNA minor groove is higher than that to the major groove. The bond energies of diglycerides to DNA were calculated as the sums of the contributions of the binding energies between DNA and two fatty acid residues. These energies depend on the structure of the fatty acid and the nucleotide composition of DNA and vary from 20 to 120 kcal mol⁻¹. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1741–1744, August, 2008.